1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one

C17H24BrNO2 — CID 61432303

IUPAC1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one
SMILESCN(CCCC(=O)c1ccc(Br)cc1)CC1CCCCO1
InChIInChI=1S/C17H24BrNO2/c1-19(13-16-5-2-3-12-21-16)11-4-6-17(20)14-7-9-15(18)10-8-14/h7-10,16H,2-6,11-13H2,1H3
InChIKeyXDDNBMHEXBRPBM-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.91
Rot. Bonds7

About 1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one

1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one (PubChem CID 61432303) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one
PubChem CID61432303
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one
SMILESCN(CCCC(=O)c1ccc(Br)cc1)CC1CCCCO1
InChIInChI=1S/C17H24BrNO2/c1-19(13-16-5-2-3-12-21-16)11-4-6-17(20)14-7-9-15(18)10-8-14/h7-10,16H,2-6,11-13H2,1H3
InChIKeyXDDNBMHEXBRPBM-UHFFFAOYSA-N
XLogP3.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-4-[methyl(oxan-4-ylmethyl)amino]butan-1-one
CID 63711732
1-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]propan-1-one
CID 62612491
1-(4-bromophenyl)-4-[methyl-(2-methylcyclohexyl)amino]butan-1-one
CID 63566115
1-(4-fluorophenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone
CID 61432503
1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one
CID 63712506
1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one
CID 43229281
methyl 3-[methyl(oxan-2-ylmethyl)amino]propanoate
CID 61233938
1-(5-fluoro-2-pyridinyl)-3-[methyl(oxan-2-ylmethyl)amino]propan-1-one
CID 83126692
1-(4-bromophenyl)-3-[methyl-(2-methylcyclohexyl)amino]propan-1-one
CID 63483558
1-(4-bromophenyl)-4-[cyclopropyl(cyclopropylmethyl)amino]butan-1-one
CID 64522575
6-[methyl(oxan-2-ylmethyl)amino]hexan-1-ol
CID 103737833
4-[methyl(oxan-3-ylmethyl)amino]-1-phenylbutan-1-one
CID 63712078

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one (CID 61432303) is 1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one is CN(CCCC(=O)c1ccc(Br)cc1)CC1CCCCO1.
What is the InChIKey of 1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one?
The InChIKey is XDDNBMHEXBRPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-19(13-16-5-2-3-12-21-16)11-4-6-17(20)14-7-9-15(18)10-8-14/h7-10,16H,2-6,11-13H2,1H3.
What are the key properties of 1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one?
1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one has a molecular weight of 354.29 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one is sourced from PubChem (CID 61432303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).