2-[3-[(dimethylamino)methyl]anilino]butanoic acid

C13H20N2O2 — CID 113292403

IUPAC2-[3-[(dimethylamino)methyl]anilino]butanoic acid
SMILESCCC(Nc1cccc(CN(C)C)c1)C(=O)O
InChIInChI=1S/C13H20N2O2/c1-4-12(13(16)17)14-11-7-5-6-10(8-11)9-15(2)3/h5-8,12,14H,4,9H2,1-3H3,(H,16,17)
InChIKeyNZMLSKNPJKBOLN-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.02
Rot. Bonds6

About 2-[3-[(dimethylamino)methyl]anilino]butanoic acid

2-[3-[(dimethylamino)methyl]anilino]butanoic acid (PubChem CID 113292403) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[3-[(dimethylamino)methyl]anilino]butanoic acid.

Molecular Properties

Compound Name2-[3-[(dimethylamino)methyl]anilino]butanoic acid
PubChem CID113292403
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-[3-[(dimethylamino)methyl]anilino]butanoic acid
SMILESCCC(Nc1cccc(CN(C)C)c1)C(=O)O
InChIInChI=1S/C13H20N2O2/c1-4-12(13(16)17)14-11-7-5-6-10(8-11)9-15(2)3/h5-8,12,14H,4,9H2,1-3H3,(H,16,17)
InChIKeyNZMLSKNPJKBOLN-UHFFFAOYSA-N
XLogP2.02
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(dimethylamino)methyl]anilino]propanoic acid
CID 66173910
2-[3-(methoxymethyl)anilino]butanoic acid
CID 64668978
2-[3-(2-methoxyethoxymethyl)anilino]butanoic acid
CID 115353092
3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide
CID 62727196
3-[(dimethylamino)methyl]-N-phenylaniline
CID 173320558
2-(3-ethynylanilino)butanoic acid
CID 64669723
3-[(dimethylamino)methyl]-N-(1-ethylsulfonylpropan-2-yl)aniline
CID 115918712
1-[3-[(dimethylamino)methyl]phenyl]-3-(1-hydroxybutan-2-yl)urea
CID 47202599
(2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid
CID 120614154
2-[2-[(dimethylamino)methyl]anilino]butanoic acid
CID 115353025
2-[3-(methylsulfamoyl)anilino]butanoic acid
CID 113292402
N-[3-[(dimethylamino)methyl]phenyl]-3-methyl-2-phenylpentanamide
CID 78862850

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(dimethylamino)methyl]anilino]butanoic acid?
The IUPAC name of 2-[3-[(dimethylamino)methyl]anilino]butanoic acid (CID 113292403) is 2-[3-[(dimethylamino)methyl]anilino]butanoic acid.
What is the SMILES notation for 2-[3-[(dimethylamino)methyl]anilino]butanoic acid?
The canonical SMILES for 2-[3-[(dimethylamino)methyl]anilino]butanoic acid is CCC(Nc1cccc(CN(C)C)c1)C(=O)O.
What is the InChIKey of 2-[3-[(dimethylamino)methyl]anilino]butanoic acid?
The InChIKey is NZMLSKNPJKBOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-12(13(16)17)14-11-7-5-6-10(8-11)9-15(2)3/h5-8,12,14H,4,9H2,1-3H3,(H,16,17).
What are the key properties of 2-[3-[(dimethylamino)methyl]anilino]butanoic acid?
2-[3-[(dimethylamino)methyl]anilino]butanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(dimethylamino)methyl]anilino]butanoic acid is sourced from PubChem (CID 113292403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).