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

C19H29ClN2 — CID 70051755

IUPACN-[(1R,2S)-2-phenylcycloheptyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCl.c1ccc([C@@H]2CCCCC[C@H]2NC2=NCCCCC2)cc1
InChIInChI=1S/C19H28N2.ClH/c1-4-10-16(11-5-1)17-12-6-2-7-13-18(17)21-19-14-8-3-9-15-20-19;/h1,4-5,10-11,17-18H,2-3,6-9,12-15H2,(H,20,21);1H/t17-,18+;/m0./s1
InChIKeyPSPRQUCWTPHGKH-CJRXIRLBSA-N
MW320.91 g/mol
LogP5.09
Rot. Bonds2

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

N-[(1R,2S)-2-phenylcycloheptyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (PubChem CID 70051755) has the molecular formula C19H29ClN2 and a molecular weight of 320.91 g/mol. Its IUPAC name is N-[(1R,2S)-2-phenylcycloheptyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.

Molecular Properties

Compound NameN-[(1R,2S)-2-phenylcycloheptyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
PubChem CID70051755
Molecular FormulaC19H29ClN2
Molecular Weight320.91 g/mol
Exact Mass320.20
IUPAC NameN-[(1R,2S)-2-phenylcycloheptyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCl.c1ccc([C@@H]2CCCCC[C@H]2NC2=NCCCCC2)cc1
InChIInChI=1S/C19H28N2.ClH/c1-4-10-16(11-5-1)17-12-6-2-7-13-18(17)21-19-14-8-3-9-15-20-19;/h1,4-5,10-11,17-18H,2-3,6-9,12-15H2,(H,20,21);1H/t17-,18+;/m0./s1
InChIKeyPSPRQUCWTPHGKH-CJRXIRLBSA-N
XLogP5.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.91
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-phenylcycloheptyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The IUPAC name of N-[(1R,2S)-2-phenylcycloheptyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (CID 70051755) is N-[(1R,2S)-2-phenylcycloheptyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.
What is the SMILES notation for N-[(1R,2S)-2-phenylcycloheptyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The canonical SMILES for N-[(1R,2S)-2-phenylcycloheptyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is Cl.c1ccc([C@@H]2CCCCC[C@H]2NC2=NCCCCC2)cc1.
What is the InChIKey of N-[(1R,2S)-2-phenylcycloheptyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The InChIKey is PSPRQUCWTPHGKH-CJRXIRLBSA-N. The full InChI is InChI=1S/C19H28N2.ClH/c1-4-10-16(11-5-1)17-12-6-2-7-13-18(17)21-19-14-8-3-9-15-20-19;/h1,4-5,10-11,17-18H,2-3,6-9,12-15H2,(H,20,21);1H/t17-,18+;/m0./s1.
What are the key properties of N-[(1R,2S)-2-phenylcycloheptyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
N-[(1R,2S)-2-phenylcycloheptyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride has a molecular weight of 320.91 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-phenylcycloheptyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is sourced from PubChem (CID 70051755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).