4-(1-benzylcycloheptyl)benzene-1,3-diamine

C20H26N2 — CID 57084908

IUPAC4-(1-benzylcycloheptyl)benzene-1,3-diamine
SMILESNc1ccc(C2(Cc3ccccc3)CCCCCC2)c(N)c1
InChIInChI=1S/C20H26N2/c21-17-10-11-18(19(22)14-17)20(12-6-1-2-7-13-20)15-16-8-4-3-5-9-16/h3-5,8-11,14H,1-2,6-7,12-13,15,21-22H2
InChIKeyGKMCQNQDLLQECB-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.69
Rot. Bonds3

About 4-(1-benzylcycloheptyl)benzene-1,3-diamine

4-(1-benzylcycloheptyl)benzene-1,3-diamine (PubChem CID 57084908) has the molecular formula C20H26N2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 4-(1-benzylcycloheptyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-(1-benzylcycloheptyl)benzene-1,3-diamine
PubChem CID57084908
Molecular FormulaC20H26N2
Molecular Weight294.44 g/mol
Exact Mass294.21
IUPAC Name4-(1-benzylcycloheptyl)benzene-1,3-diamine
SMILESNc1ccc(C2(Cc3ccccc3)CCCCCC2)c(N)c1
InChIInChI=1S/C20H26N2/c21-17-10-11-18(19(22)14-17)20(12-6-1-2-7-13-20)15-16-8-4-3-5-9-16/h3-5,8-11,14H,1-2,6-7,12-13,15,21-22H2
InChIKeyGKMCQNQDLLQECB-UHFFFAOYSA-N
XLogP4.69
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(1-benzylcycloheptyl)benzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-bis(1-benzylcyclopentyl)-6-methylbenzene-1,3-diamine
CID 57193050
3-[(1-methylcyclononyl)methyl]aniline
CID 91588752
(1-benzylcyclooctyl)methanamine
CID 80602159
(1-benzylcycloheptyl)methanamine
CID 65391702
[1-(2-aminophenyl)cyclopentyl]methanethiol
CID 115025519
(1-benzylcyclohexyl)-oxido-oxophosphanium
CID 172783105
4-(2-phenylethyl)benzene-1,3-diamine;dihydrochloride
CID 68567088
(1-benzylcyclopentyl)urea
CID 86790395
1-benzyl-2,2-dimethylcyclohexan-1-amine
CID 79836797
5-benzyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 43809316
N-(1-benzylcyclohexyl)-2-phenylacetamide
CID 84509764
6-benzyl-9,9-dimethylfluoren-3-amine
CID 129301138

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylcycloheptyl)benzene-1,3-diamine?
The IUPAC name of 4-(1-benzylcycloheptyl)benzene-1,3-diamine (CID 57084908) is 4-(1-benzylcycloheptyl)benzene-1,3-diamine.
What is the SMILES notation for 4-(1-benzylcycloheptyl)benzene-1,3-diamine?
The canonical SMILES for 4-(1-benzylcycloheptyl)benzene-1,3-diamine is Nc1ccc(C2(Cc3ccccc3)CCCCCC2)c(N)c1.
What is the InChIKey of 4-(1-benzylcycloheptyl)benzene-1,3-diamine?
The InChIKey is GKMCQNQDLLQECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2/c21-17-10-11-18(19(22)14-17)20(12-6-1-2-7-13-20)15-16-8-4-3-5-9-16/h3-5,8-11,14H,1-2,6-7,12-13,15,21-22H2.
What are the key properties of 4-(1-benzylcycloheptyl)benzene-1,3-diamine?
4-(1-benzylcycloheptyl)benzene-1,3-diamine has a molecular weight of 294.44 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylcycloheptyl)benzene-1,3-diamine is sourced from PubChem (CID 57084908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).