3-(N-heptyl-2,6-dimethylanilino)propanoic acid

C18H29NO2 — CID 82319047

IUPAC3-(N-heptyl-2,6-dimethylanilino)propanoic acid
SMILESCCCCCCCN(CCC(=O)O)c1c(C)cccc1C
InChIInChI=1S/C18H29NO2/c1-4-5-6-7-8-13-19(14-12-17(20)21)18-15(2)10-9-11-16(18)3/h9-11H,4-8,12-14H2,1-3H3,(H,20,21)
InChIKeyJXWNPYTYIORLSV-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.55
Rot. Bonds10

About 3-(N-heptyl-2,6-dimethylanilino)propanoic acid

3-(N-heptyl-2,6-dimethylanilino)propanoic acid (PubChem CID 82319047) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-(N-heptyl-2,6-dimethylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-heptyl-2,6-dimethylanilino)propanoic acid
PubChem CID82319047
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name3-(N-heptyl-2,6-dimethylanilino)propanoic acid
SMILESCCCCCCCN(CCC(=O)O)c1c(C)cccc1C
InChIInChI=1S/C18H29NO2/c1-4-5-6-7-8-13-19(14-12-17(20)21)18-15(2)10-9-11-16(18)3/h9-11H,4-8,12-14H2,1-3H3,(H,20,21)
InChIKeyJXWNPYTYIORLSV-UHFFFAOYSA-N
XLogP4.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(N-butyl-2,6-dimethylanilino)acetic acid
CID 70523959
3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid
CID 82319077
N,N-dibutyl-2,6-dimethylaniline
CID 100917562
3-[N-[3-(dimethylamino)propyl]-2-ethyl-6-methylanilino]propanoic acid
CID 82319983
3-[(3-methyl-2-pyridinyl)-pentylamino]propanoic acid
CID 82318176
3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320215
4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275
cobalt;octanoic acid;1,2-xylene
CID 175075701
4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid
CID 82320101
3-(2,6-difluoro-N-propylanilino)propanoic acid
CID 82317826
2-(2,6-dimethyl-N-pentylanilino)propanoic acid
CID 70524742
3-(2-methoxy-N-pentylanilino)propanoic acid
CID 82318150

Frequently Asked Questions

What is the IUPAC name of 3-(N-heptyl-2,6-dimethylanilino)propanoic acid?
The IUPAC name of 3-(N-heptyl-2,6-dimethylanilino)propanoic acid (CID 82319047) is 3-(N-heptyl-2,6-dimethylanilino)propanoic acid.
What is the SMILES notation for 3-(N-heptyl-2,6-dimethylanilino)propanoic acid?
The canonical SMILES for 3-(N-heptyl-2,6-dimethylanilino)propanoic acid is CCCCCCCN(CCC(=O)O)c1c(C)cccc1C.
What is the InChIKey of 3-(N-heptyl-2,6-dimethylanilino)propanoic acid?
The InChIKey is JXWNPYTYIORLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-5-6-7-8-13-19(14-12-17(20)21)18-15(2)10-9-11-16(18)3/h9-11H,4-8,12-14H2,1-3H3,(H,20,21).
What are the key properties of 3-(N-heptyl-2,6-dimethylanilino)propanoic acid?
3-(N-heptyl-2,6-dimethylanilino)propanoic acid has a molecular weight of 291.44 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-heptyl-2,6-dimethylanilino)propanoic acid is sourced from PubChem (CID 82319047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).