3-(3-methyl-N-propylanilino)propanoic acid

C13H19NO2 — CID 82317776

IUPAC3-(3-methyl-N-propylanilino)propanoic acid
SMILESCCCN(CCC(=O)O)c1cccc(C)c1
InChIInChI=1S/C13H19NO2/c1-3-8-14(9-7-13(15)16)12-6-4-5-11(2)10-12/h4-6,10H,3,7-9H2,1-2H3,(H,15,16)
InChIKeyVREWRFHGIFMCAG-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.69
Rot. Bonds6

About 3-(3-methyl-N-propylanilino)propanoic acid

3-(3-methyl-N-propylanilino)propanoic acid (PubChem CID 82317776) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(3-methyl-N-propylanilino)propanoic acid.

Molecular Properties

Compound Name3-(3-methyl-N-propylanilino)propanoic acid
PubChem CID82317776
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(3-methyl-N-propylanilino)propanoic acid
SMILESCCCN(CCC(=O)O)c1cccc(C)c1
InChIInChI=1S/C13H19NO2/c1-3-8-14(9-7-13(15)16)12-6-4-5-11(2)10-12/h4-6,10H,3,7-9H2,1-2H3,(H,15,16)
InChIKeyVREWRFHGIFMCAG-UHFFFAOYSA-N
XLogP2.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 138691667
CID 138691667
2-(3-methyl-N-propylanilino)acetic acid
CID 83559836
3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid
CID 154398395
3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid
CID 82316967
3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid
CID 82317416
3-[3-methyl-N-(2-morpholin-4-ylethyl)anilino]propanoic acid
CID 82320048
3-(3-methyl-N-propanoylanilino)propanoic acid
CID 28764164
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
4-(3-bromo-N-propylanilino)butanoic acid
CID 100519019
N,N-dibutyl-3-methylaniline
CID 15332677
3-(2,6-difluoro-N-propylanilino)propanoic acid
CID 82317826
3-[ethyl-[ethyl-(3-methylphenyl)carbamoyl]amino]propanoic acid
CID 61207119

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-N-propylanilino)propanoic acid?
The IUPAC name of 3-(3-methyl-N-propylanilino)propanoic acid (CID 82317776) is 3-(3-methyl-N-propylanilino)propanoic acid.
What is the SMILES notation for 3-(3-methyl-N-propylanilino)propanoic acid?
The canonical SMILES for 3-(3-methyl-N-propylanilino)propanoic acid is CCCN(CCC(=O)O)c1cccc(C)c1.
What is the InChIKey of 3-(3-methyl-N-propylanilino)propanoic acid?
The InChIKey is VREWRFHGIFMCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-8-14(9-7-13(15)16)12-6-4-5-11(2)10-12/h4-6,10H,3,7-9H2,1-2H3,(H,15,16).
What are the key properties of 3-(3-methyl-N-propylanilino)propanoic acid?
3-(3-methyl-N-propylanilino)propanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-N-propylanilino)propanoic acid is sourced from PubChem (CID 82317776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).