3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]butanamide;hydrochloride

C13H19BrClFN2O — CID 119814244

IUPAC3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]butanamide;hydrochloride
SMILESCC(N)CC(=O)NC(C)Cc1ccc(F)c(Br)c1.Cl
InChIInChI=1S/C13H18BrFN2O.ClH/c1-8(16)5-13(18)17-9(2)6-10-3-4-12(15)11(14)7-10;/h3-4,7-9H,5-6,16H2,1-2H3,(H,17,18);1H
InChIKeyQKCGVDHFIQCVRI-UHFFFAOYSA-N
MW353.66 g/mol
LogP2.79
Rot. Bonds5

About 3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]butanamide;hydrochloride

3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]butanamide;hydrochloride (PubChem CID 119814244) has the molecular formula C13H19BrClFN2O and a molecular weight of 353.66 g/mol. Its IUPAC name is 3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]butanamide;hydrochloride
PubChem CID119814244
Molecular FormulaC13H19BrClFN2O
Molecular Weight353.66 g/mol
Exact Mass352.04
IUPAC Name3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]butanamide;hydrochloride
SMILESCC(N)CC(=O)NC(C)Cc1ccc(F)c(Br)c1.Cl
InChIInChI=1S/C13H18BrFN2O.ClH/c1-8(16)5-13(18)17-9(2)6-10-3-4-12(15)11(14)7-10;/h3-4,7-9H,5-6,16H2,1-2H3,(H,17,18);1H
InChIKeyQKCGVDHFIQCVRI-UHFFFAOYSA-N
XLogP2.79
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.66
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-phenylpropanamide;hydrochloride
CID 119952337
4-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-methoxybutanamide;hydrochloride
CID 120593966
7-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]heptanamide;hydrochloride
CID 119814208
1-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]cyclopentane-1-carboxamide
CID 119341116
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]acetamide
CID 119814233
3-amino-N-(3-bromo-4-fluorophenyl)butanamide
CID 115738294
2-(3-bromo-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78905509
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
CID 53360787
2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977411
3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119814216
tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68770438

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]butanamide;hydrochloride?
The IUPAC name of 3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]butanamide;hydrochloride (CID 119814244) is 3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]butanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]butanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]butanamide;hydrochloride is CC(N)CC(=O)NC(C)Cc1ccc(F)c(Br)c1.Cl.
What is the InChIKey of 3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]butanamide;hydrochloride?
The InChIKey is QKCGVDHFIQCVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O.ClH/c1-8(16)5-13(18)17-9(2)6-10-3-4-12(15)11(14)7-10;/h3-4,7-9H,5-6,16H2,1-2H3,(H,17,18);1H.
What are the key properties of 3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]butanamide;hydrochloride?
3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]butanamide;hydrochloride has a molecular weight of 353.66 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]butanamide;hydrochloride is sourced from PubChem (CID 119814244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).