3-amino-N-[(3-bromophenyl)methyl]-N-ethylbutanamide

C13H19BrN2O — CID 119722122

IUPAC3-amino-N-[(3-bromophenyl)methyl]-N-ethylbutanamide
SMILESCCN(Cc1cccc(Br)c1)C(=O)CC(C)N
InChIInChI=1S/C13H19BrN2O/c1-3-16(13(17)7-10(2)15)9-11-5-4-6-12(14)8-11/h4-6,8,10H,3,7,9,15H2,1-2H3
InChIKeyJXGUOBGUKZACOH-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.53
Rot. Bonds5

About 3-amino-N-[(3-bromophenyl)methyl]-N-ethylbutanamide

3-amino-N-[(3-bromophenyl)methyl]-N-ethylbutanamide (PubChem CID 119722122) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-amino-N-[(3-bromophenyl)methyl]-N-ethylbutanamide.

Molecular Properties

Compound Name3-amino-N-[(3-bromophenyl)methyl]-N-ethylbutanamide
PubChem CID119722122
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name3-amino-N-[(3-bromophenyl)methyl]-N-ethylbutanamide
SMILESCCN(Cc1cccc(Br)c1)C(=O)CC(C)N
InChIInChI=1S/C13H19BrN2O/c1-3-16(13(17)7-10(2)15)9-11-5-4-6-12(14)8-11/h4-6,8,10H,3,7,9,15H2,1-2H3
InChIKeyJXGUOBGUKZACOH-UHFFFAOYSA-N
XLogP2.53
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[(3-chlorophenyl)methyl]-N-ethylbutanamide;hydrochloride
CID 119723003
3-amino-N-[2-(3-bromophenyl)ethyl]-N-methylbutanamide
CID 115154426
N-[(3-aminophenyl)methyl]-N-ethyl-3-methylbutanamide
CID 43459012
2-[(3-bromophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60694428
N-[(3-bromophenyl)methyl]-N-ethyl-4-methylbenzamide
CID 91416066
N-[(3-aminophenyl)methyl]-N-ethyl-3,4,4-trimethylpentanamide
CID 63833207
3-amino-N-benzyl-N-propylbutanamide;hydrochloride
CID 119681635
3-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 61416059
3-amino-1-(3-bromophenyl)butan-1-one
CID 81462573
5-amino-N-[(3-chlorophenyl)methyl]-N-ethylhexanamide
CID 82852385
3-amino-N-benzyl-N-(2-phenylethyl)butanamide
CID 119675960
ethyl 2-[3-aminobutanoyl(benzyl)amino]acetate
CID 120873605

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-bromophenyl)methyl]-N-ethylbutanamide?
The IUPAC name of 3-amino-N-[(3-bromophenyl)methyl]-N-ethylbutanamide (CID 119722122) is 3-amino-N-[(3-bromophenyl)methyl]-N-ethylbutanamide.
What is the SMILES notation for 3-amino-N-[(3-bromophenyl)methyl]-N-ethylbutanamide?
The canonical SMILES for 3-amino-N-[(3-bromophenyl)methyl]-N-ethylbutanamide is CCN(Cc1cccc(Br)c1)C(=O)CC(C)N.
What is the InChIKey of 3-amino-N-[(3-bromophenyl)methyl]-N-ethylbutanamide?
The InChIKey is JXGUOBGUKZACOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-3-16(13(17)7-10(2)15)9-11-5-4-6-12(14)8-11/h4-6,8,10H,3,7,9,15H2,1-2H3.
What are the key properties of 3-amino-N-[(3-bromophenyl)methyl]-N-ethylbutanamide?
3-amino-N-[(3-bromophenyl)methyl]-N-ethylbutanamide has a molecular weight of 299.21 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-bromophenyl)methyl]-N-ethylbutanamide is sourced from PubChem (CID 119722122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).