N-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C13H18N2 — CID 7059356

IUPACN-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCc1cccc(NC2=NCCCCC2)c1
InChIInChI=1S/C13H18N2/c1-11-6-5-7-12(10-11)15-13-8-3-2-4-9-14-13/h5-7,10H,2-4,8-9H2,1H3,(H,14,15)
InChIKeyKVBCIUMSKTZHBZ-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.38
Rot. Bonds1

About N-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 7059356) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is N-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID7059356
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC NameN-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCc1cccc(NC2=NCCCCC2)c1
InChIInChI=1S/C13H18N2/c1-11-6-5-7-12(10-11)15-13-8-3-2-4-9-14-13/h5-7,10H,2-4,8-9H2,1H3,(H,14,15)
InChIKeyKVBCIUMSKTZHBZ-UHFFFAOYSA-N
XLogP3.38
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-iodophenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79507899
N-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)phenyl]acetamide
CID 79508536
N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide
CID 21176981
N-(4-fluoro-3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79508380
N-(2-bromo-5-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 82757023
N-(2,6-dibromo-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508005
N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide
CID 42917018
N-(4-bromo-3,5-dimethylphenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 107573549
N-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508850
N-(4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 2443140
N-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 112724119
N-[(1S)-1-(3-methylphenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81361412

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 7059356) is N-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is Cc1cccc(NC2=NCCCCC2)c1.
What is the InChIKey of N-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is KVBCIUMSKTZHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-11-6-5-7-12(10-11)15-13-8-3-2-4-9-14-13/h5-7,10H,2-4,8-9H2,1H3,(H,14,15).
What are the key properties of N-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 202.30 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 7059356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).