N-[(4-butylphenyl)-cyclopropylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C20H30N2 — CID 23220832

IUPACN-[(4-butylphenyl)-cyclopropylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCCc1ccc(C(NC2=NCCCCC2)C2CC2)cc1
InChIInChI=1S/C20H30N2/c1-2-3-7-16-9-11-17(12-10-16)20(18-13-14-18)22-19-8-5-4-6-15-21-19/h9-12,18,20H,2-8,13-15H2,1H3,(H,21,22)
InChIKeyYVNJINMMYRWFEB-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.04
Rot. Bonds6

About N-[(4-butylphenyl)-cyclopropylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[(4-butylphenyl)-cyclopropylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 23220832) has the molecular formula C20H30N2 and a molecular weight of 298.47 g/mol. Its IUPAC name is N-[(4-butylphenyl)-cyclopropylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[(4-butylphenyl)-cyclopropylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID23220832
Molecular FormulaC20H30N2
Molecular Weight298.47 g/mol
Exact Mass298.24
IUPAC NameN-[(4-butylphenyl)-cyclopropylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCCc1ccc(C(NC2=NCCCCC2)C2CC2)cc1
InChIInChI=1S/C20H30N2/c1-2-3-7-16-9-11-17(12-10-16)20(18-13-14-18)22-19-8-5-4-6-15-21-19/h9-12,18,20H,2-8,13-15H2,1H3,(H,21,22)
InChIKeyYVNJINMMYRWFEB-UHFFFAOYSA-N
XLogP5.04
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(4-butylphenyl)-cyclopropylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-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-[(4-butylphenyl)-cyclopropylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[(4-butylphenyl)-cyclopropylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 23220832) is N-[(4-butylphenyl)-cyclopropylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[(4-butylphenyl)-cyclopropylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[(4-butylphenyl)-cyclopropylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is CCCCc1ccc(C(NC2=NCCCCC2)C2CC2)cc1.
What is the InChIKey of N-[(4-butylphenyl)-cyclopropylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is YVNJINMMYRWFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2/c1-2-3-7-16-9-11-17(12-10-16)20(18-13-14-18)22-19-8-5-4-6-15-21-19/h9-12,18,20H,2-8,13-15H2,1H3,(H,21,22).
What are the key properties of N-[(4-butylphenyl)-cyclopropylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[(4-butylphenyl)-cyclopropylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 298.47 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butylphenyl)-cyclopropylmethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 23220832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).