1-(2-bromophenyl)-N-methyl-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine

C16H25BrN2O — CID 62972451

IUPAC1-(2-bromophenyl)-N-methyl-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine
SMILESCNC(CCN1CCCOC(C)C1)c1ccccc1Br
InChIInChI=1S/C16H25BrN2O/c1-13-12-19(9-5-11-20-13)10-8-16(18-2)14-6-3-4-7-15(14)17/h3-4,6-7,13,16,18H,5,8-12H2,1-2H3
InChIKeyHXXZECDEDRXQSS-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.21
Rot. Bonds5

About 1-(2-bromophenyl)-N-methyl-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine

1-(2-bromophenyl)-N-methyl-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine (PubChem CID 62972451) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-methyl-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-methyl-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine
PubChem CID62972451
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name1-(2-bromophenyl)-N-methyl-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine
SMILESCNC(CCN1CCCOC(C)C1)c1ccccc1Br
InChIInChI=1S/C16H25BrN2O/c1-13-12-19(9-5-11-20-13)10-8-16(18-2)14-6-3-4-7-15(14)17/h3-4,6-7,13,16,18H,5,8-12H2,1-2H3
InChIKeyHXXZECDEDRXQSS-UHFFFAOYSA-N
XLogP3.21
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromophenyl)-N-methyl-3-(3-methylpyrrolidin-1-yl)propan-1-amine
CID 62629267
1-(2-bromophenyl)-3-(3-ethylpiperidin-1-yl)-N-methylpropan-1-amine
CID 62629250
1-[3-(2-bromophenyl)-3-(methylamino)propyl]-4-methylazepan-4-ol
CID 107408707
1-(2-bromophenyl)-3-(3-methoxy-3-methylpiperidin-1-yl)-N-methylpropan-1-amine
CID 107395154
1-(2-bromophenyl)-3-(2,6-dimethylmorpholin-4-yl)-N-ethylpropan-1-amine
CID 62630064
1-(2-bromophenyl)-3-(2-ethylazepan-1-yl)-N-methylpropan-1-amine
CID 104691933
2-bromo-N-[2-(2-methylmorpholin-4-yl)ethyl]aniline
CID 62573893
N-[3-(2-methyl-1,4-oxazepan-4-yl)propyl]aniline
CID 62966555
1-(2-bromophenyl)-3-cyclohexyl-N-methylpropan-1-amine
CID 114192091
2-(2-methyl-1,4-oxazepan-4-yl)-1-(2-methylphenyl)ethanol
CID 62973662
4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-amine
CID 55205489
N-ethyl-2-(2-methyl-1,4-oxazepan-4-yl)-1-phenylethanamine
CID 62986930

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N-methyl-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine?
The IUPAC name of 1-(2-bromophenyl)-N-methyl-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine (CID 62972451) is 1-(2-bromophenyl)-N-methyl-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine.
What is the SMILES notation for 1-(2-bromophenyl)-N-methyl-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine?
The canonical SMILES for 1-(2-bromophenyl)-N-methyl-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine is CNC(CCN1CCCOC(C)C1)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-N-methyl-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine?
The InChIKey is HXXZECDEDRXQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-13-12-19(9-5-11-20-13)10-8-16(18-2)14-6-3-4-7-15(14)17/h3-4,6-7,13,16,18H,5,8-12H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-N-methyl-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine?
1-(2-bromophenyl)-N-methyl-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine has a molecular weight of 341.29 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-methyl-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-amine is sourced from PubChem (CID 62972451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).