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

C12H16BrNO2 — CID 61416059

IUPAC3-[(3-bromophenyl)methyl-methylamino]butanoic acid
SMILESCC(CC(=O)O)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-9(6-12(15)16)14(2)8-10-4-3-5-11(13)7-10/h3-5,7,9H,6,8H2,1-2H3,(H,15,16)
InChIKeyIRTVRFUQACJKNN-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.74
Rot. Bonds5

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

3-[(3-bromophenyl)methyl-methylamino]butanoic acid (PubChem CID 61416059) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl-methylamino]butanoic acid
PubChem CID61416059
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-[(3-bromophenyl)methyl-methylamino]butanoic acid
SMILESCC(CC(=O)O)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-9(6-12(15)16)14(2)8-10-4-3-5-11(13)7-10/h3-5,7,9H,6,8H2,1-2H3,(H,15,16)
InChIKeyIRTVRFUQACJKNN-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methyl-methylamino]butanedioic acid
CID 115144422
5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 55155222
3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 115241775
4-(3-bromophenyl)-3-methylbutanoic acid
CID 67126232
2-[(3-bromophenyl)methyl-methylamino]butanehydrazide
CID 55212097
2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61416271
3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid
CID 117042175
N-[(3-bromophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
CID 79485743
3-amino-N-[(3-bromophenyl)methyl]-N-ethylbutanamide
CID 119722122
1-[(3-bromophenyl)methyl-methylamino]propan-2-ol
CID 61416066
3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid
CID 61041127
3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid
CID 79896324

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 3-[(3-bromophenyl)methyl-methylamino]butanoic acid (CID 61416059) is 3-[(3-bromophenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 3-[(3-bromophenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 3-[(3-bromophenyl)methyl-methylamino]butanoic acid is CC(CC(=O)O)N(C)Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl-methylamino]butanoic acid?
The InChIKey is IRTVRFUQACJKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-9(6-12(15)16)14(2)8-10-4-3-5-11(13)7-10/h3-5,7,9H,6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(3-bromophenyl)methyl-methylamino]butanoic acid?
3-[(3-bromophenyl)methyl-methylamino]butanoic acid has a molecular weight of 286.17 g/mol, XLogP of 2.74, 5 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]butanoic acid is sourced from PubChem (CID 61416059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).