2-(4-methylanilino)heptanoic acid

C14H21NO2 — CID 54889807

IUPAC2-(4-methylanilino)heptanoic acid
SMILESCCCCCC(Nc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H21NO2/c1-3-4-5-6-13(14(16)17)15-12-9-7-11(2)8-10-12/h7-10,13,15H,3-6H2,1-2H3,(H,16,17)
InChIKeyWWOFLWDCWANRBE-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.44
Rot. Bonds7

About 2-(4-methylanilino)heptanoic acid

2-(4-methylanilino)heptanoic acid (PubChem CID 54889807) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(4-methylanilino)heptanoic acid.

Molecular Properties

Compound Name2-(4-methylanilino)heptanoic acid
PubChem CID54889807
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-(4-methylanilino)heptanoic acid
SMILESCCCCCC(Nc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H21NO2/c1-3-4-5-6-13(14(16)17)15-12-9-7-11(2)8-10-12/h7-10,13,15H,3-6H2,1-2H3,(H,16,17)
InChIKeyWWOFLWDCWANRBE-UHFFFAOYSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylanilino)nonanoic acid
CID 63524441
4-(1-carboxypentadecylamino)benzoic acid
CID 57200267
2-(4-bromoanilino)octanoic acid
CID 55223557
2-(3-methylanilino)heptanoic acid
CID 54890661
2-(4-methylsulfanylanilino)hexanoic acid
CID 103232532
ethyl (2R)-2-anilinotridecanoate
CID 155931058
2-anilinoheptanamide
CID 61005049
(2S)-2-anilinopentanoic acid
CID 22847649
2-(2,4-dimethylanilino)hexanoic acid
CID 103230729
2-(4-ethylanilino)pentanoic acid
CID 83038138
(2S)-2-(4-bromoanilino)pentanoic acid
CID 40788491
2-[3-(dimethylamino)-4-methylanilino]hexanoic acid
CID 103260514

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)heptanoic acid?
The IUPAC name of 2-(4-methylanilino)heptanoic acid (CID 54889807) is 2-(4-methylanilino)heptanoic acid.
What is the SMILES notation for 2-(4-methylanilino)heptanoic acid?
The canonical SMILES for 2-(4-methylanilino)heptanoic acid is CCCCCC(Nc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-(4-methylanilino)heptanoic acid?
The InChIKey is WWOFLWDCWANRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-4-5-6-13(14(16)17)15-12-9-7-11(2)8-10-12/h7-10,13,15H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-methylanilino)heptanoic acid?
2-(4-methylanilino)heptanoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)heptanoic acid is sourced from PubChem (CID 54889807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).