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

C13H17BrN2 — CID 82757023

IUPACN-(2-bromo-5-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCc1ccc(Br)c(NC2=NCCCCC2)c1
InChIInChI=1S/C13H17BrN2/c1-10-6-7-11(14)12(9-10)16-13-5-3-2-4-8-15-13/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKeyDWEYOPIUUJXXPZ-UHFFFAOYSA-N
MW281.20 g/mol
LogP4.14
Rot. Bonds1

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

N-(2-bromo-5-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 82757023) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID82757023
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC NameN-(2-bromo-5-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCc1ccc(Br)c(NC2=NCCCCC2)c1
InChIInChI=1S/C13H17BrN2/c1-10-6-7-11(14)12(9-10)16-13-5-3-2-4-8-15-13/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKeyDWEYOPIUUJXXPZ-UHFFFAOYSA-N
XLogP4.14
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 54.14
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-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 112724119
N-(5-methyl-2-pyrrolidin-1-ylphenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 15746279
N-(2-chloro-5-methylphenyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 107634340
N-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 7059356
N-(2,6-dibromo-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508005
N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide
CID 21176981
N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
CID 21177472
N-(4-methyl-2-morpholin-4-ylphenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 15746220
N-(4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 2443140
N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide
CID 42917018
5-bromo-N-(2-bromo-5-methylphenyl)-2-chloropyrimidin-4-amine
CID 82766176

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(2-bromo-5-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 82757023) is N-(2-bromo-5-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is Cc1ccc(Br)c(NC2=NCCCCC2)c1.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is DWEYOPIUUJXXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-10-6-7-11(14)12(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-bromo-5-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(2-bromo-5-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 281.20 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 82757023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).