2-[(3-bromo-N-methylanilino)methyl]butanoic acid

C12H16BrNO2 — CID 115249853

IUPAC2-[(3-bromo-N-methylanilino)methyl]butanoic acid
SMILESCCC(CN(C)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-3-9(12(15)16)8-14(2)11-6-4-5-10(13)7-11/h4-7,9H,3,8H2,1-2H3,(H,15,16)
InChIKeyUPQXTDUKWNKARD-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.00
Rot. Bonds5

About 2-[(3-bromo-N-methylanilino)methyl]butanoic acid

2-[(3-bromo-N-methylanilino)methyl]butanoic acid (PubChem CID 115249853) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-[(3-bromo-N-methylanilino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-N-methylanilino)methyl]butanoic acid
PubChem CID115249853
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-[(3-bromo-N-methylanilino)methyl]butanoic acid
SMILESCCC(CN(C)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-3-9(12(15)16)8-14(2)11-6-4-5-10(13)7-11/h4-7,9H,3,8H2,1-2H3,(H,15,16)
InChIKeyUPQXTDUKWNKARD-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-4-(3-bromo-N-methylanilino)butanoic acid
CID 115241147
2-(aminomethyl)-N-(3-bromophenyl)-N-methylbutanamide
CID 115186940
2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid
CID 115249832
2-[[(2-chloro-4-pyridinyl)-methylamino]methyl]butanoic acid
CID 177061326
2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid
CID 115249788
(2S)-2-(3-bromo-N-propylanilino)butanoic acid
CID 100519030
5-(3-bromo-N-methylanilino)pentanoic acid
CID 115218995
methyl 2-[(N,3-dimethylanilino)methyl]butanoate
CID 115253087
3-(3-bromo-N-methylanilino)-3-methylbutanoic acid
CID 117042384
4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid
CID 115165040
3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid
CID 119228760
2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid
CID 115249810

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-N-methylanilino)methyl]butanoic acid?
The IUPAC name of 2-[(3-bromo-N-methylanilino)methyl]butanoic acid (CID 115249853) is 2-[(3-bromo-N-methylanilino)methyl]butanoic acid.
What is the SMILES notation for 2-[(3-bromo-N-methylanilino)methyl]butanoic acid?
The canonical SMILES for 2-[(3-bromo-N-methylanilino)methyl]butanoic acid is CCC(CN(C)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromo-N-methylanilino)methyl]butanoic acid?
The InChIKey is UPQXTDUKWNKARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-9(12(15)16)8-14(2)11-6-4-5-10(13)7-11/h4-7,9H,3,8H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3-bromo-N-methylanilino)methyl]butanoic acid?
2-[(3-bromo-N-methylanilino)methyl]butanoic acid has a molecular weight of 286.17 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-N-methylanilino)methyl]butanoic acid is sourced from PubChem (CID 115249853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).