3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid

C17H18BrNO2 — CID 63072802

IUPAC3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid
SMILESCN(Cc1cccc(Br)c1)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H18BrNO2/c1-19(11-13-6-5-9-15(18)10-13)12-16(17(20)21)14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,20,21)
InChIKeyQAIMPSJZHHPIBJ-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.75
Rot. Bonds6

About 3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid

3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid (PubChem CID 63072802) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid
PubChem CID63072802
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid
SMILESCN(Cc1cccc(Br)c1)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H18BrNO2/c1-19(11-13-6-5-9-15(18)10-13)12-16(17(20)21)14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,20,21)
InChIKeyQAIMPSJZHHPIBJ-UHFFFAOYSA-N
XLogP3.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-bromophenyl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62617313
1-[(3-bromophenyl)methyl-methylamino]propan-2-ol
CID 61416066
3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 115241775
3-[(3-bromophenyl)methoxy]-2-phenylpropanoic acid
CID 82825431
1-N-[(3-bromophenyl)methyl]-1-N-methyl-4-phenylbutane-1,2-diamine
CID 114929581
2-[(3-bromophenyl)methyl-methylamino]-1-naphthalen-2-ylethanol
CID 44546740
N-[(3-bromophenyl)methyl]-N,2-dimethylbutan-1-amine
CID 55136782
3-[(2-chlorophenyl)methyl-methylamino]-2-phenylpropanoic acid
CID 63075087
2-[(3-bromophenyl)methyl-methylamino]butanedioic acid
CID 115144422
(3-bromophenyl)methyl-tert-butylcarbamic acid
CID 66590853
3-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 61416059
2-[(3-bromophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60694428

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid (CID 63072802) is 3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid is CN(Cc1cccc(Br)c1)CC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid?
The InChIKey is QAIMPSJZHHPIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-19(11-13-6-5-9-15(18)10-13)12-16(17(20)21)14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3,(H,20,21).
What are the key properties of 3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid?
3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid has a molecular weight of 348.24 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 63072802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).