N-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine

C14H20BrNO — CID 103582092

IUPACN-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine
SMILESCc1cc(NC2CCCOCC2)cc(C)c1Br
InChIInChI=1S/C14H20BrNO/c1-10-8-13(9-11(2)14(10)15)16-12-4-3-6-17-7-5-12/h8-9,12,16H,3-7H2,1-2H3
InChIKeySJLXCTWTHJZERS-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.05
Rot. Bonds2

About N-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine

N-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine (PubChem CID 103582092) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine
PubChem CID103582092
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine
SMILESCc1cc(NC2CCCOCC2)cc(C)c1Br
InChIInChI=1S/C14H20BrNO/c1-10-8-13(9-11(2)14(10)15)16-12-4-3-6-17-7-5-12/h8-9,12,16H,3-7H2,1-2H3
InChIKeySJLXCTWTHJZERS-UHFFFAOYSA-N
XLogP4.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,5-dimethylphenyl)oxepan-4-amine
CID 65076882
N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine
CID 65081917
N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine
CID 113445409
N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine
CID 103271856
N-(2,4,6-tribromophenyl)oxepan-4-amine
CID 65076459
4-bromo-3,5-dimethyl-N-(3-propan-2-ylcyclohexyl)aniline
CID 107571665
N-(4-bromo-3,5-dimethylphenyl)-4-propylcycloheptan-1-amine
CID 107572198
6-bromo-N-(oxepan-4-yl)pyridin-3-amine
CID 104718841
2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide
CID 65077103
N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine
CID 65081576
4-bromo-3,5-dimethyl-N-(3-methylcyclobutyl)aniline
CID 107571985
N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine
CID 104814761

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine (CID 103582092) is N-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine is Cc1cc(NC2CCCOCC2)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine?
The InChIKey is SJLXCTWTHJZERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-10-8-13(9-11(2)14(10)15)16-12-4-3-6-17-7-5-12/h8-9,12,16H,3-7H2,1-2H3.
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine?
N-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine has a molecular weight of 298.22 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)oxepan-4-amine is sourced from PubChem (CID 103582092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).