3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride

C12H18BrClN2O — CID 119709695

IUPAC3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride
SMILESCC(N)CC(=O)NCCc1ccc(Br)cc1.Cl
InChIInChI=1S/C12H17BrN2O.ClH/c1-9(14)8-12(16)15-7-6-10-2-4-11(13)5-3-10;/h2-5,9H,6-8,14H2,1H3,(H,15,16);1H
InChIKeyNSLDGMZJFZTTBD-UHFFFAOYSA-N
MW321.65 g/mol
LogP2.27
Rot. Bonds5

About 3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride

3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride (PubChem CID 119709695) has the molecular formula C12H18BrClN2O and a molecular weight of 321.65 g/mol. Its IUPAC name is 3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride
PubChem CID119709695
Molecular FormulaC12H18BrClN2O
Molecular Weight321.65 g/mol
Exact Mass320.03
IUPAC Name3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride
SMILESCC(N)CC(=O)NCCc1ccc(Br)cc1.Cl
InChIInChI=1S/C12H17BrN2O.ClH/c1-9(14)8-12(16)15-7-6-10-2-4-11(13)5-3-10;/h2-5,9H,6-8,14H2,1H3,(H,15,16);1H
InChIKeyNSLDGMZJFZTTBD-UHFFFAOYSA-N
XLogP2.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.65
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-aminobutyl)-3-(4-bromophenyl)propanamide;hydrochloride
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CID 94721387
3-amino-N-[2-(3,4-dimethylphenyl)ethyl]butanamide
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3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide;hydrochloride
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3-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]butanamide;hydrochloride
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N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide
CID 115176509
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]butanamide
CID 103808340
N-[2-(4-bromophenyl)ethyl]-3-hydroxypropanamide
CID 115139262
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide
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methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride?
The IUPAC name of 3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride (CID 119709695) is 3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride is CC(N)CC(=O)NCCc1ccc(Br)cc1.Cl.
What is the InChIKey of 3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride?
The InChIKey is NSLDGMZJFZTTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O.ClH/c1-9(14)8-12(16)15-7-6-10-2-4-11(13)5-3-10;/h2-5,9H,6-8,14H2,1H3,(H,15,16);1H.
What are the key properties of 3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride?
3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride has a molecular weight of 321.65 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride is sourced from PubChem (CID 119709695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).