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

C13H17ClN2 — CID 112724119

IUPACN-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCc1ccc(NC2=NCCCCC2)c(Cl)c1
InChIInChI=1S/C13H17ClN2/c1-10-6-7-12(11(14)9-10)16-13-5-3-2-4-8-15-13/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKeyWWCCQNIKTWTKQX-UHFFFAOYSA-N
MW236.75 g/mol
LogP4.03
Rot. Bonds1

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

N-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 112724119) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID112724119
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC NameN-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCc1ccc(NC2=NCCCCC2)c(Cl)c1
InChIInChI=1S/C13H17ClN2/c1-10-6-7-12(11(14)9-10)16-13-5-3-2-4-8-15-13/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKeyWWCCQNIKTWTKQX-UHFFFAOYSA-N
XLogP4.03
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508850
N-(2-chloro-5-methylphenyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 107634340
N-(2-bromo-5-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 82757023
N-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide
CID 53352250
N-(5-methyl-2-pyrrolidin-1-ylphenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 15746279
N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
CID 21177472
N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide
CID 21176981
N-(4-methyl-2-morpholin-4-ylphenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 15746220
N-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 78909189
N-(3-bromo-5-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 107583151
N-(4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 2443140
(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(2,4-dichlorophenyl)carbamate
CID 2308580

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 112724119) is N-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is Cc1ccc(NC2=NCCCCC2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is WWCCQNIKTWTKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-10-6-7-12(11(14)9-10)16-13-5-3-2-4-8-15-13/h6-7,9H,2-5,8H2,1H3,(H,15,16).
What are the key properties of N-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 236.75 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 112724119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).