N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine

C13H17BrClNO — CID 113445409

IUPACN-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine
SMILESCc1cc(Br)c(NC2CCCOCC2)cc1Cl
InChIInChI=1S/C13H17BrClNO/c1-9-7-11(14)13(8-12(9)15)16-10-3-2-5-17-6-4-10/h7-8,10,16H,2-6H2,1H3
InChIKeyAFYBJABZBAYHKU-UHFFFAOYSA-N
MW318.64 g/mol
LogP4.39
Rot. Bonds2

About N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine

N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine (PubChem CID 113445409) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine.

Molecular Properties

Compound NameN-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine
PubChem CID113445409
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC NameN-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine
SMILESCc1cc(Br)c(NC2CCCOCC2)cc1Cl
InChIInChI=1S/C13H17BrClNO/c1-9-7-11(14)13(8-12(9)15)16-10-3-2-5-17-6-4-10/h7-8,10,16H,2-6H2,1H3
InChIKeyAFYBJABZBAYHKU-UHFFFAOYSA-N
XLogP4.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine
CID 104814761
N-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine
CID 104722830
N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine
CID 103271856
N-(5-bromo-2-chlorophenyl)oxepan-4-amine
CID 65079704
N-(2-bromo-5-chloro-4-methylphenyl)-1-propan-2-ylazepan-4-amine
CID 104722837
2,5-dichloro-N-cyclopentyl-4-methylaniline
CID 104726288
N-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine
CID 103582092
N-(2,5-dichlorophenyl)oxepan-4-amine
CID 65076765
N-(2-chlorophenyl)oxepan-4-amine
CID 65076772
trans-(1R,2R)-2-(2-bromo-5-chloro-4-methylanilino)cyclopentan-1-ol
CID 102734035
N-(2,4,6-tribromophenyl)oxepan-4-amine
CID 65076459
N-(3,5-dimethylphenyl)oxepan-4-amine
CID 65076882

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine?
The IUPAC name of N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine (CID 113445409) is N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine.
What is the SMILES notation for N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine?
The canonical SMILES for N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine is Cc1cc(Br)c(NC2CCCOCC2)cc1Cl.
What is the InChIKey of N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine?
The InChIKey is AFYBJABZBAYHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-9-7-11(14)13(8-12(9)15)16-10-3-2-5-17-6-4-10/h7-8,10,16H,2-6H2,1H3.
What are the key properties of N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine?
N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine has a molecular weight of 318.64 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine is sourced from PubChem (CID 113445409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).