3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid

C12H17BrN2O2 — CID 115241775

IUPAC3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid
SMILESCN(Cc1cccc(Br)c1)CC(N)CC(=O)O
InChIInChI=1S/C12H17BrN2O2/c1-15(8-11(14)6-12(16)17)7-9-3-2-4-10(13)5-9/h2-5,11H,6-8,14H2,1H3,(H,16,17)
InChIKeyGQNJGLUJCLWKCR-UHFFFAOYSA-N
MW301.18 g/mol
LogP1.68
Rot. Bonds6

About 3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid

3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid (PubChem CID 115241775) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid
PubChem CID115241775
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid
SMILESCN(Cc1cccc(Br)c1)CC(N)CC(=O)O
InChIInChI=1S/C12H17BrN2O2/c1-15(8-11(14)6-12(16)17)7-9-3-2-4-10(13)5-9/h2-5,11H,6-8,14H2,1H3,(H,16,17)
InChIKeyGQNJGLUJCLWKCR-UHFFFAOYSA-N
XLogP1.68
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[(3-bromophenyl)methyl]-1-N-methyl-4-phenylbutane-1,2-diamine
CID 114929581
1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine
CID 81102377
1-[(3-bromophenyl)methyl-methylamino]propan-2-ol
CID 61416066
3-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 61416059
3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid
CID 63072802
2-[(3-bromophenyl)methyl-methylamino]butanedioic acid
CID 115144422
5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 55155222
N-[(3-bromophenyl)methyl]-N,2-dimethylbutan-1-amine
CID 55136782
3-[(3-bromophenyl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62617313
3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid
CID 115241759
3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid
CID 115241766
3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 115241881

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid (CID 115241775) is 3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid is CN(Cc1cccc(Br)c1)CC(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid?
The InChIKey is GQNJGLUJCLWKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-15(8-11(14)6-12(16)17)7-9-3-2-4-10(13)5-9/h2-5,11H,6-8,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid?
3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid has a molecular weight of 301.18 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 115241775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).