N-butyl-3-(2,4-dimethylazet-3-yl)-N-ethyl-7-methyl-3H-azepin-6-amine

C18H27N3 — CID 137400886

IUPACN-butyl-3-(2,4-dimethylazet-3-yl)-N-ethyl-7-methyl-3H-azepin-6-amine
SMILESCCCCN(CC)C1=C(C)N=CC(C2=C(C)N=C2C)C=C1
InChIInChI=1S/C18H27N3/c1-6-8-11-21(7-2)17-10-9-16(12-19-13(17)3)18-14(4)20-15(18)5/h9-10,12,16H,6-8,11H2,1-5H3
InChIKeyJQLINCUUYPRNFA-UHFFFAOYSA-N
MW285.44 g/mol
LogP4.35
Rot. Bonds6

About N-butyl-3-(2,4-dimethylazet-3-yl)-N-ethyl-7-methyl-3H-azepin-6-amine

N-butyl-3-(2,4-dimethylazet-3-yl)-N-ethyl-7-methyl-3H-azepin-6-amine (PubChem CID 137400886) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is N-butyl-3-(2,4-dimethylazet-3-yl)-N-ethyl-7-methyl-3H-azepin-6-amine.

Molecular Properties

Compound NameN-butyl-3-(2,4-dimethylazet-3-yl)-N-ethyl-7-methyl-3H-azepin-6-amine
PubChem CID137400886
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC NameN-butyl-3-(2,4-dimethylazet-3-yl)-N-ethyl-7-methyl-3H-azepin-6-amine
SMILESCCCCN(CC)C1=C(C)N=CC(C2=C(C)N=C2C)C=C1
InChIInChI=1S/C18H27N3/c1-6-8-11-21(7-2)17-10-9-16(12-19-13(17)3)18-14(4)20-15(18)5/h9-10,12,16H,6-8,11H2,1-5H3
InChIKeyJQLINCUUYPRNFA-UHFFFAOYSA-N
XLogP4.35
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-butyl-3-(2,4-dimethylazet-3-yl)-N-ethyl-7-methyl-3H-azepin-6-amine 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-butyl-3-(2,4-dimethylazet-3-yl)-N-ethyl-7-methyl-3H-azepin-6-amine?
The IUPAC name of N-butyl-3-(2,4-dimethylazet-3-yl)-N-ethyl-7-methyl-3H-azepin-6-amine (CID 137400886) is N-butyl-3-(2,4-dimethylazet-3-yl)-N-ethyl-7-methyl-3H-azepin-6-amine.
What is the SMILES notation for N-butyl-3-(2,4-dimethylazet-3-yl)-N-ethyl-7-methyl-3H-azepin-6-amine?
The canonical SMILES for N-butyl-3-(2,4-dimethylazet-3-yl)-N-ethyl-7-methyl-3H-azepin-6-amine is CCCCN(CC)C1=C(C)N=CC(C2=C(C)N=C2C)C=C1.
What is the InChIKey of N-butyl-3-(2,4-dimethylazet-3-yl)-N-ethyl-7-methyl-3H-azepin-6-amine?
The InChIKey is JQLINCUUYPRNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-6-8-11-21(7-2)17-10-9-16(12-19-13(17)3)18-14(4)20-15(18)5/h9-10,12,16H,6-8,11H2,1-5H3.
What are the key properties of N-butyl-3-(2,4-dimethylazet-3-yl)-N-ethyl-7-methyl-3H-azepin-6-amine?
N-butyl-3-(2,4-dimethylazet-3-yl)-N-ethyl-7-methyl-3H-azepin-6-amine has a molecular weight of 285.44 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(2,4-dimethylazet-3-yl)-N-ethyl-7-methyl-3H-azepin-6-amine is sourced from PubChem (CID 137400886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).