7-[(4-chlorophenyl)methylamino]-8-methylnonanoic acid

C17H26ClNO2 — CID 70602086

IUPAC7-[(4-chlorophenyl)methylamino]-8-methylnonanoic acid
SMILESCC(C)C(CCCCCC(=O)O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H26ClNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19H,3-7,12H2,1-2H3,(H,20,21)
InChIKeyGVNHIQJYYJSBAS-UHFFFAOYSA-N
MW311.85 g/mol
LogP4.49
Rot. Bonds10

About 7-[(4-chlorophenyl)methylamino]-8-methylnonanoic acid

7-[(4-chlorophenyl)methylamino]-8-methylnonanoic acid (PubChem CID 70602086) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methylamino]-8-methylnonanoic acid.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methylamino]-8-methylnonanoic acid
PubChem CID70602086
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name7-[(4-chlorophenyl)methylamino]-8-methylnonanoic acid
SMILESCC(C)C(CCCCCC(=O)O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H26ClNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19H,3-7,12H2,1-2H3,(H,20,21)
InChIKeyGVNHIQJYYJSBAS-UHFFFAOYSA-N
XLogP4.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methylamino]-8-methylnonanoic acid?
The IUPAC name of 7-[(4-chlorophenyl)methylamino]-8-methylnonanoic acid (CID 70602086) is 7-[(4-chlorophenyl)methylamino]-8-methylnonanoic acid.
What is the SMILES notation for 7-[(4-chlorophenyl)methylamino]-8-methylnonanoic acid?
The canonical SMILES for 7-[(4-chlorophenyl)methylamino]-8-methylnonanoic acid is CC(C)C(CCCCCC(=O)O)NCc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methylamino]-8-methylnonanoic acid?
The InChIKey is GVNHIQJYYJSBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19H,3-7,12H2,1-2H3,(H,20,21).
What are the key properties of 7-[(4-chlorophenyl)methylamino]-8-methylnonanoic acid?
7-[(4-chlorophenyl)methylamino]-8-methylnonanoic acid has a molecular weight of 311.85 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methylamino]-8-methylnonanoic acid is sourced from PubChem (CID 70602086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).