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

C19H31NO2 — CID 82319077

IUPAC3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid
SMILESCCCCCCCN(CC(C)C(=O)O)c1c(C)cccc1C
InChIInChI=1S/C19H31NO2/c1-5-6-7-8-9-13-20(14-17(4)19(21)22)18-15(2)11-10-12-16(18)3/h10-12,17H,5-9,13-14H2,1-4H3,(H,21,22)
InChIKeyFTYANESORUTOOZ-UHFFFAOYSA-N
MW305.46 g/mol
LogP4.80
Rot. Bonds10

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

3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid (PubChem CID 82319077) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid
PubChem CID82319077
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid
SMILESCCCCCCCN(CC(C)C(=O)O)c1c(C)cccc1C
InChIInChI=1S/C19H31NO2/c1-5-6-7-8-9-13-20(14-17(4)19(21)22)18-15(2)11-10-12-16(18)3/h10-12,17H,5-9,13-14H2,1-4H3,(H,21,22)
InChIKeyFTYANESORUTOOZ-UHFFFAOYSA-N
XLogP4.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.80
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

3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid
CID 82318042
3-[hexyl-(3-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82318329
3-(N-heptyl-2,6-dimethylanilino)propanoic acid
CID 82319047
3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid
CID 82318190
2-(2,6-dimethyl-N-pentylanilino)propanoic acid
CID 70524742
2-(N-butyl-2,6-dimethylanilino)acetic acid
CID 70523959
3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318197
3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320927
3-(4-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318188
N,N-dibutyl-2,6-dimethylaniline
CID 100917562
3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid
CID 82318030
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811

Frequently Asked Questions

What is the IUPAC name of 3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid (CID 82319077) is 3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid is CCCCCCCN(CC(C)C(=O)O)c1c(C)cccc1C.
What is the InChIKey of 3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid?
The InChIKey is FTYANESORUTOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-5-6-7-8-9-13-20(14-17(4)19(21)22)18-15(2)11-10-12-16(18)3/h10-12,17H,5-9,13-14H2,1-4H3,(H,21,22).
What are the key properties of 3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid?
3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid has a molecular weight of 305.46 g/mol, XLogP of 4.80, 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)-2-methylpropanoic acid is sourced from PubChem (CID 82319077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).