5-[(4-bromophenyl)methyl-methylamino]-3-methylpentan-2-one

C14H20BrNO — CID 166534850

IUPAC5-[(4-bromophenyl)methyl-methylamino]-3-methylpentan-2-one
SMILESCC(=O)C(C)CCN(C)Cc1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO/c1-11(12(2)17)8-9-16(3)10-13-4-6-14(15)7-5-13/h4-7,11H,8-10H2,1-3H3
InChIKeyOTMWUMDYZKGHDT-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.50
Rot. Bonds6

About 5-[(4-bromophenyl)methyl-methylamino]-3-methylpentan-2-one

5-[(4-bromophenyl)methyl-methylamino]-3-methylpentan-2-one (PubChem CID 166534850) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl-methylamino]-3-methylpentan-2-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl-methylamino]-3-methylpentan-2-one
PubChem CID166534850
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name5-[(4-bromophenyl)methyl-methylamino]-3-methylpentan-2-one
SMILESCC(=O)C(C)CCN(C)Cc1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO/c1-11(12(2)17)8-9-16(3)10-13-4-6-14(15)7-5-13/h4-7,11H,8-10H2,1-3H3
InChIKeyOTMWUMDYZKGHDT-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60777785
N'-[(4-bromophenyl)methyl]-N',2-dimethylpentane-1,5-diamine
CID 82017241
2-[(4-bromophenyl)methyl-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 9040145
1-(3-bromophenyl)-3-[(4-bromophenyl)methyl-methylamino]propan-1-ol
CID 63489449
2-[(4-bromophenyl)methyl-methylamino]-N-(3-methylbutylcarbamoyl)acetamide
CID 9039845
2-[(4-bromophenyl)methyl-methylamino]-N-(1-phenylethyl)acetamide
CID 4876507
4-[(4-bromophenyl)methyl-methylamino]pentanehydrazide
CID 63579697
N-[(4-bromophenyl)methyl]-2-(butan-2-ylamino)-N-methylacetamide
CID 60646795
methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate
CID 61415832
2-[(4-aminophenyl)methyl-methylamino]-N-(4-bromophenyl)acetamide
CID 43458291
3-[(4-bromophenyl)methyl-methylamino]-N-(2,6-dichlorophenyl)propanamide
CID 24588994
[(4-bromophenyl)methyl-methylamino]methyl-trifluoroboranuide
CID 63705178

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl-methylamino]-3-methylpentan-2-one?
The IUPAC name of 5-[(4-bromophenyl)methyl-methylamino]-3-methylpentan-2-one (CID 166534850) is 5-[(4-bromophenyl)methyl-methylamino]-3-methylpentan-2-one.
What is the SMILES notation for 5-[(4-bromophenyl)methyl-methylamino]-3-methylpentan-2-one?
The canonical SMILES for 5-[(4-bromophenyl)methyl-methylamino]-3-methylpentan-2-one is CC(=O)C(C)CCN(C)Cc1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)methyl-methylamino]-3-methylpentan-2-one?
The InChIKey is OTMWUMDYZKGHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-11(12(2)17)8-9-16(3)10-13-4-6-14(15)7-5-13/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 5-[(4-bromophenyl)methyl-methylamino]-3-methylpentan-2-one?
5-[(4-bromophenyl)methyl-methylamino]-3-methylpentan-2-one has a molecular weight of 298.22 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methyl-methylamino]-3-methylpentan-2-one is sourced from PubChem (CID 166534850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).