N-Benzylethylenediamine

C9H14N2 — CID 77801

IUPACN'-benzylethane-1,2-diamine
SMILESC1=CC=C(C=C1)CNCCN
InChIInChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2
InChIKeyACYBVNYNIZTUIL-UHFFFAOYSA-N
MW150.22 g/mol
LogP0.50
Rot. Bonds4

About N-Benzylethylenediamine

N-Benzylethylenediamine (PubChem CID 77801) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is N'-benzylethane-1,2-diamine.

Molecular Properties

Compound NameN-Benzylethylenediamine
PubChem CID77801
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC NameN'-benzylethane-1,2-diamine
SMILESC1=CC=C(C=C1)CNCCN
InChIInChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2
InChIKeyACYBVNYNIZTUIL-UHFFFAOYSA-N
XLogP0.50
TPSA38.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity87

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-Benzylethylenediamine 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

Methamphetamine
CID 10836
Benzylamine
CID 7504
Plerixafor
CID 65015
Levmetamfetamine
CID 36604
N-Methylbenzylamine
CID 7669
N-Methylbenzeneethanamine
CID 11503
N,N-Dimethylbenzylamine
CID 7681
1,4-Benzenedimethanamine
CID 68315
N-Benzylphenethylamine
CID 65055
1-Benzylpiperazine
CID 75994
2-Phenylimidazoline
CID 13639
N-Ethylamphetamine
CID 9982

Frequently Asked Questions

What is the IUPAC name of N-Benzylethylenediamine?
The IUPAC name of N-Benzylethylenediamine (CID 77801) is N'-benzylethane-1,2-diamine.
What is the SMILES notation for N-Benzylethylenediamine?
The canonical SMILES for N-Benzylethylenediamine is C1=CC=C(C=C1)CNCCN.
What is the InChIKey of N-Benzylethylenediamine?
The InChIKey is ACYBVNYNIZTUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2.
What are the key properties of N-Benzylethylenediamine?
N-Benzylethylenediamine has a molecular weight of 150.22 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-Benzylethylenediamine is sourced from PubChem (CID 77801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).