2-[4-(3-bromophenyl)butanoylamino]-3-methylbutanamide

C15H21BrN2O2 — CID 75380677

IUPAC2-[4-(3-bromophenyl)butanoylamino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)CCCc1cccc(Br)c1)C(N)=O
InChIInChI=1S/C15H21BrN2O2/c1-10(2)14(15(17)20)18-13(19)8-4-6-11-5-3-7-12(16)9-11/h3,5,7,9-10,14H,4,6,8H2,1-2H3,(H2,17,20)(H,18,19)
InChIKeyQPGLEYVDNJICRE-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.40
Rot. Bonds7

About 2-[4-(3-bromophenyl)butanoylamino]-3-methylbutanamide

2-[4-(3-bromophenyl)butanoylamino]-3-methylbutanamide (PubChem CID 75380677) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)butanoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[4-(3-bromophenyl)butanoylamino]-3-methylbutanamide
PubChem CID75380677
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name2-[4-(3-bromophenyl)butanoylamino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)CCCc1cccc(Br)c1)C(N)=O
InChIInChI=1S/C15H21BrN2O2/c1-10(2)14(15(17)20)18-13(19)8-4-6-11-5-3-7-12(16)9-11/h3,5,7,9-10,14H,4,6,8H2,1-2H3,(H2,17,20)(H,18,19)
InChIKeyQPGLEYVDNJICRE-UHFFFAOYSA-N
XLogP2.40
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate
CID 43404120
6-(3-bromophenyl)-2-methylhexan-3-one
CID 64505952
3-(3-bromophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide
CID 79252822
2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide
CID 106343741
3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid
CID 113415870
(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573218
(2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid
CID 107821024
3-(3-bromophenyl)propanamide;ethane
CID 91218964
3-(3-bromophenyl)propanamide
CID 20823841
1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide
CID 71999443
5-amino-N-[(1R)-1-(3-bromophenyl)ethyl]pentanamide
CID 81376172

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenyl)butanoylamino]-3-methylbutanamide?
The IUPAC name of 2-[4-(3-bromophenyl)butanoylamino]-3-methylbutanamide (CID 75380677) is 2-[4-(3-bromophenyl)butanoylamino]-3-methylbutanamide.
What is the SMILES notation for 2-[4-(3-bromophenyl)butanoylamino]-3-methylbutanamide?
The canonical SMILES for 2-[4-(3-bromophenyl)butanoylamino]-3-methylbutanamide is CC(C)C(NC(=O)CCCc1cccc(Br)c1)C(N)=O.
What is the InChIKey of 2-[4-(3-bromophenyl)butanoylamino]-3-methylbutanamide?
The InChIKey is QPGLEYVDNJICRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-10(2)14(15(17)20)18-13(19)8-4-6-11-5-3-7-12(16)9-11/h3,5,7,9-10,14H,4,6,8H2,1-2H3,(H2,17,20)(H,18,19).
What are the key properties of 2-[4-(3-bromophenyl)butanoylamino]-3-methylbutanamide?
2-[4-(3-bromophenyl)butanoylamino]-3-methylbutanamide has a molecular weight of 341.25 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromophenyl)butanoylamino]-3-methylbutanamide is sourced from PubChem (CID 75380677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).