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

C15H22N2 — CID 81374246

IUPACN-[(1S)-1-(2-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCc1ccccc1[C@H](C)NC1=NCCCCC1
InChIInChI=1S/C15H22N2/c1-12-8-5-6-9-14(12)13(2)17-15-10-4-3-7-11-16-15/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyKXXMBQZCXGGQSC-ZDUSSCGKSA-N
MW230.36 g/mol
LogP3.62
Rot. Bonds2

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

N-[(1S)-1-(2-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 81374246) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is N-[(1S)-1-(2-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID81374246
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC NameN-[(1S)-1-(2-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCc1ccccc1[C@H](C)NC1=NCCCCC1
InChIInChI=1S/C15H22N2/c1-12-8-5-6-9-14(12)13(2)17-15-10-4-3-7-11-16-15/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyKXXMBQZCXGGQSC-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-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81397062
N-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 19771585
N-(1-dibenzothiophen-4-ylethyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 21395154
N-[(1S)-1-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 81399512
N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide
CID 42917018
N-(1-thiophen-3-ylethyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508912
N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 81361336
3,6-dimethyl-N-[1-(2-methylphenyl)ethyl]pyrazin-2-amine
CID 60703972
2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid
CID 21203676
N-[2-(azepan-1-yl)ethyl]-1-(2-methylphenyl)ethanamine
CID 61239803
N-[1-(2-methylphenyl)ethyl]-5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107154120
(1S)-1-cycloheptyl-N-[1-(2-methylphenyl)ethyl]ethanamine
CID 81390722

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[(1S)-1-(2-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 81374246) is N-[(1S)-1-(2-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[(1S)-1-(2-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[(1S)-1-(2-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is Cc1ccccc1[C@H](C)NC1=NCCCCC1.
What is the InChIKey of N-[(1S)-1-(2-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is KXXMBQZCXGGQSC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2/c1-12-8-5-6-9-14(12)13(2)17-15-10-4-3-7-11-16-15/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(2-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[(1S)-1-(2-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-(2-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 81374246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).