7-(4-cyano-2-methylanilino)heptanoic acid

C15H20N2O2 — CID 54934556

IUPAC7-(4-cyano-2-methylanilino)heptanoic acid
SMILESCc1cc(C#N)ccc1NCCCCCCC(=O)O
InChIInChI=1S/C15H20N2O2/c1-12-10-13(11-16)7-8-14(12)17-9-5-3-2-4-6-15(18)19/h7-8,10,17H,2-6,9H2,1H3,(H,18,19)
InChIKeyBQLHMTSSZNSZJS-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.31
Rot. Bonds8

About 7-(4-cyano-2-methylanilino)heptanoic acid

7-(4-cyano-2-methylanilino)heptanoic acid (PubChem CID 54934556) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 7-(4-cyano-2-methylanilino)heptanoic acid.

Molecular Properties

Compound Name7-(4-cyano-2-methylanilino)heptanoic acid
PubChem CID54934556
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name7-(4-cyano-2-methylanilino)heptanoic acid
SMILESCc1cc(C#N)ccc1NCCCCCCC(=O)O
InChIInChI=1S/C15H20N2O2/c1-12-10-13(11-16)7-8-14(12)17-9-5-3-2-4-6-15(18)19/h7-8,10,17H,2-6,9H2,1H3,(H,18,19)
InChIKeyBQLHMTSSZNSZJS-UHFFFAOYSA-N
XLogP3.31
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid
CID 62104886
5-(4-chloro-2-methylanilino)pentanoic acid
CID 28972078
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879
7-[(4-cyano-2-pyridinyl)amino]heptanoic acid
CID 24701051
7-(2-cyano-4-fluoroanilino)heptanoic acid
CID 63663443
6-(2-cyano-4-fluoroanilino)hexanoic acid
CID 63663440
5-(2-amino-4-cyanoanilino)pentanamide
CID 106234043
4-(5-cyano-2-nitroanilino)butanoic acid
CID 113444348
4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile
CID 54934036
7-(2-cyano-4-nitroanilino)heptanoic acid
CID 24695067
3-methyl-4-(2-methylsulfanylethylamino)benzonitrile
CID 63965457
2-(4-cyano-2-methylanilino)-N,N-dimethylacetamide
CID 60929299

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyano-2-methylanilino)heptanoic acid?
The IUPAC name of 7-(4-cyano-2-methylanilino)heptanoic acid (CID 54934556) is 7-(4-cyano-2-methylanilino)heptanoic acid.
What is the SMILES notation for 7-(4-cyano-2-methylanilino)heptanoic acid?
The canonical SMILES for 7-(4-cyano-2-methylanilino)heptanoic acid is Cc1cc(C#N)ccc1NCCCCCCC(=O)O.
What is the InChIKey of 7-(4-cyano-2-methylanilino)heptanoic acid?
The InChIKey is BQLHMTSSZNSZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12-10-13(11-16)7-8-14(12)17-9-5-3-2-4-6-15(18)19/h7-8,10,17H,2-6,9H2,1H3,(H,18,19).
What are the key properties of 7-(4-cyano-2-methylanilino)heptanoic acid?
7-(4-cyano-2-methylanilino)heptanoic acid has a molecular weight of 260.34 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyano-2-methylanilino)heptanoic acid is sourced from PubChem (CID 54934556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).