ISDA: 9RLB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ISO

IUPAC Name: PARA-ISOPROPYLANILINE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H13 N

Molecular weight: 135.206

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-(propan-2-yl)aniline
OpenEye OEToolkits	1.7.0	4-propan-2-ylaniline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1ccc(cc1)C(C)C
SMILES_CANONICAL	CACTVS	3.370	CC(C)c1ccc(N)cc1
SMILES	CACTVS	3.370	CC(C)c1ccc(N)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)c1ccc(cc1)N
SMILES	OpenEye OEToolkits	1.7.0	CC(C)c1ccc(cc1)N
InChI	InChI	1.03	InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
InChIKey	InChI	1.03	LRTFPLFDLJYEKT-UHFFFAOYSA-N

Chemical Database Mapping

Database	Reference ID
DrugBank	DB02114
PubChem	7464
ChEBI	43405
ZINC	ZINC000001683362
SureChEMBL	SCHEMBL5955
HMDB	HMDB0062481