N-[1-(4-phenylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

C20H25ClN2 — CID 13012139

IUPACN-[1-(4-phenylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCC(NC1=NCCCCC1)c1ccc(-c2ccccc2)cc1.Cl
InChIInChI=1S/C20H24N2.ClH/c1-16(22-20-10-6-3-7-15-21-20)17-11-13-19(14-12-17)18-8-4-2-5-9-18;/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3,(H,21,22);1H
InChIKeySTGKETWMPOAIJZ-UHFFFAOYSA-N
MW328.89 g/mol
LogP5.40
Rot. Bonds3

About N-[1-(4-phenylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

N-[1-(4-phenylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (PubChem CID 13012139) has the molecular formula C20H25ClN2 and a molecular weight of 328.89 g/mol. Its IUPAC name is N-[1-(4-phenylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.

Molecular Properties

Compound NameN-[1-(4-phenylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
PubChem CID13012139
Molecular FormulaC20H25ClN2
Molecular Weight328.89 g/mol
Exact Mass328.17
IUPAC NameN-[1-(4-phenylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCC(NC1=NCCCCC1)c1ccc(-c2ccccc2)cc1.Cl
InChIInChI=1S/C20H24N2.ClH/c1-16(22-20-10-6-3-7-15-21-20)17-11-13-19(14-12-17)18-8-4-2-5-9-18;/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3,(H,21,22);1H
InChIKeySTGKETWMPOAIJZ-UHFFFAOYSA-N
XLogP5.40
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.89
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-phenylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The IUPAC name of N-[1-(4-phenylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (CID 13012139) is N-[1-(4-phenylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.
What is the SMILES notation for N-[1-(4-phenylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The canonical SMILES for N-[1-(4-phenylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is CC(NC1=NCCCCC1)c1ccc(-c2ccccc2)cc1.Cl.
What is the InChIKey of N-[1-(4-phenylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The InChIKey is STGKETWMPOAIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2.ClH/c1-16(22-20-10-6-3-7-15-21-20)17-11-13-19(14-12-17)18-8-4-2-5-9-18;/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3,(H,21,22);1H.
What are the key properties of N-[1-(4-phenylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
N-[1-(4-phenylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride has a molecular weight of 328.89 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-phenylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is sourced from PubChem (CID 13012139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).