ISDA: 4Y2T

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 49Q

IUPAC Name: 3-[4-(benzyloxy)phenyl]propan-1-ol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(COc2ccccc2)cc1

InChI: InChI=1S/C13H12O/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2

InChI Key: BOTNYLSAWDQNEX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H18 O2

Molecular weight: 242.313

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-[4-(benzyloxy)phenyl]propan-1-ol
OpenEye OEToolkits	1.9.2	3-(4-phenylmethoxyphenyl)propan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1ccc(cc1)CCCO)Cc2ccccc2
InChI	InChI	1.03	InChI=1S/C16H18O2/c17-12-4-7-14-8-10-16(11-9-14)18-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-13H2
InChIKey	InChI	1.03	FZALPKMIIYFLAP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCCc1ccc(OCc2ccccc2)cc1
SMILES	CACTVS	3.385	OCCCc1ccc(OCc2ccccc2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)COc2ccc(cc2)CCCO
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)COc2ccc(cc2)CCCO

Chemical Database Mapping