N-[(1S)-1-(4-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C15H22N2 — CID 81356897

IUPACN-[(1S)-1-(4-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCc1ccc([C@H](C)NC2=NCCCCC2)cc1
InChIInChI=1S/C15H22N2/c1-12-7-9-14(10-8-12)13(2)17-15-6-4-3-5-11-16-15/h7-10,13H,3-6,11H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyCCPLMMSZWDEAFJ-ZDUSSCGKSA-N
MW230.36 g/mol
LogP3.62
Rot. Bonds2

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

N-[(1S)-1-(4-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 81356897) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is N-[(1S)-1-(4-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID81356897
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC NameN-[(1S)-1-(4-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCc1ccc([C@H](C)NC2=NCCCCC2)cc1
InChIInChI=1S/C15H22N2/c1-12-7-9-14(10-8-12)13(2)17-15-6-4-3-5-11-16-15/h7-10,13H,3-6,11H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyCCPLMMSZWDEAFJ-ZDUSSCGKSA-N
XLogP3.62
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 81347228
N-[(1R)-1-(4-chlorophenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81352766
N-[(1S)-1-pyridin-4-ylethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81406115
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81370327
N-[(1S)-1-(3-methylphenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81361412
N-(1-pyridin-3-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79508337
N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 81361336
N-[(1S)-1-(2-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 81374246
N-(1-thiophen-3-ylethyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508912
N-[1-(3-fluorophenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 79508036
N-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 81408564
N-[(1S)-1-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 81399512

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[(1S)-1-(4-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 81356897) is N-[(1S)-1-(4-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[(1S)-1-(4-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[(1S)-1-(4-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is Cc1ccc([C@H](C)NC2=NCCCCC2)cc1.
What is the InChIKey of N-[(1S)-1-(4-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is CCPLMMSZWDEAFJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2/c1-12-7-9-14(10-8-12)13(2)17-15-6-4-3-5-11-16-15/h7-10,13H,3-6,11H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[(1S)-1-(4-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 230.36 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 81356897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).