N-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine

C11H19N3 — CID 134406153

IUPACN-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine
SMILESCCNCCNC1=CCC=C(C)N=C1
InChIInChI=1S/C11H19N3/c1-3-12-7-8-13-11-6-4-5-10(2)14-9-11/h5-6,9,12-13H,3-4,7-8H2,1-2H3
InChIKeyAMTICQXUGZQXHA-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.45
Rot. Bonds5

About N-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine

N-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine (PubChem CID 134406153) has the molecular formula C11H19N3 and a molecular weight of 193.29 g/mol. Its IUPAC name is N-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine
PubChem CID134406153
Molecular FormulaC11H19N3
Molecular Weight193.29 g/mol
Exact Mass193.16
IUPAC NameN-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine
SMILESCCNCCNC1=CCC=C(C)N=C1
InChIInChI=1S/C11H19N3/c1-3-12-7-8-13-11-6-4-5-10(2)14-9-11/h5-6,9,12-13H,3-4,7-8H2,1-2H3
InChIKeyAMTICQXUGZQXHA-UHFFFAOYSA-N
XLogP1.45
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine?
The IUPAC name of N-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine (CID 134406153) is N-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine.
What is the SMILES notation for N-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine?
The canonical SMILES for N-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine is CCNCCNC1=CCC=C(C)N=C1.
What is the InChIKey of N-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine?
The InChIKey is AMTICQXUGZQXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3/c1-3-12-7-8-13-11-6-4-5-10(2)14-9-11/h5-6,9,12-13H,3-4,7-8H2,1-2H3.
What are the key properties of N-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine?
N-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine has a molecular weight of 193.29 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine is sourced from PubChem (CID 134406153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).