ISDA: 4Y2X

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 4A0

IUPAC Name: 2-[({2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethyl}amino)methyl]phenol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CNCC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1

InChI: InChI=1S/C19H27N/c1-2-4-15(5-3-1)14-20-7-6-19-11-16-8-17(12-19)10-18(9-16)13-19/h1-5,16-18,20H,6-14H2/t16-,17+,18-,19+

InChI Key: ZQJIJVIRZISQJK-QGFMHUBQSA-N

Physiochemical Descriptor:

Formula: C19 H27 N O

Molecular weight: 285.424

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-[({2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethyl}amino)methyl]phenol
OpenEye OEToolkits	1.9.2	2-[[2-(1-adamantyl)ethylamino]methyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccccc1CNCCC24CC3CC(CC(C2)C3)C4
InChI	InChI	1.03	InChI=1S/C19H27NO/c21-18-4-2-1-3-17(18)13-20-6-5-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16,20-21H,5-13H2/t14-,15+,16-,19+
InChIKey	InChI	1.03	ZQPUAJLAXSAIEG-IAKCYEPBSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccccc1CNCCC23CC4CC(CC(C4)C2)C3
SMILES	CACTVS	3.385	Oc1ccccc1CNCCC23CC4CC(CC(C4)C2)C3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)CNCCC23CC4CC(C2)CC(C4)C3)O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)CNCCC23CC4CC(C2)CC(C4)C3)O