2-(2,2-dimethylheptylamino)-3-methylbenzoic acid

C17H27NO2 — CID 107112313

IUPAC2-(2,2-dimethylheptylamino)-3-methylbenzoic acid
SMILESCCCCCC(C)(C)CNc1c(C)cccc1C(=O)O
InChIInChI=1S/C17H27NO2/c1-5-6-7-11-17(3,4)12-18-15-13(2)9-8-10-14(15)16(19)20/h8-10,18H,5-7,11-12H2,1-4H3,(H,19,20)
InChIKeyWCTGFHVDZORNIL-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.71
Rot. Bonds8

About 2-(2,2-dimethylheptylamino)-3-methylbenzoic acid

2-(2,2-dimethylheptylamino)-3-methylbenzoic acid (PubChem CID 107112313) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-(2,2-dimethylheptylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylheptylamino)-3-methylbenzoic acid
PubChem CID107112313
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-(2,2-dimethylheptylamino)-3-methylbenzoic acid
SMILESCCCCCC(C)(C)CNc1c(C)cccc1C(=O)O
InChIInChI=1S/C17H27NO2/c1-5-6-7-11-17(3,4)12-18-15-13(2)9-8-10-14(15)16(19)20/h8-10,18H,5-7,11-12H2,1-4H3,(H,19,20)
InChIKeyWCTGFHVDZORNIL-UHFFFAOYSA-N
XLogP4.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.71
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-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid
CID 103463175
2-(hexadecanoylamino)-3-methylbenzoic acid
CID 12800042
2-bromo-4-(2,2-dimethylheptylamino)benzoic acid
CID 107282204
3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
CID 107111894
2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
CID 107112483
2-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 107111865
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
2-(4-methoxybutylamino)-3-methylbenzoic acid
CID 107111955
3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid
CID 107112413
3-methyl-2-(propylcarbamoylamino)benzoic acid
CID 28785842
2-(ethylamino)benzene-1,3-dicarboxylic acid
CID 141058126
3-methyl-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 62998199

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylheptylamino)-3-methylbenzoic acid?
The IUPAC name of 2-(2,2-dimethylheptylamino)-3-methylbenzoic acid (CID 107112313) is 2-(2,2-dimethylheptylamino)-3-methylbenzoic acid.
What is the SMILES notation for 2-(2,2-dimethylheptylamino)-3-methylbenzoic acid?
The canonical SMILES for 2-(2,2-dimethylheptylamino)-3-methylbenzoic acid is CCCCCC(C)(C)CNc1c(C)cccc1C(=O)O.
What is the InChIKey of 2-(2,2-dimethylheptylamino)-3-methylbenzoic acid?
The InChIKey is WCTGFHVDZORNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-6-7-11-17(3,4)12-18-15-13(2)9-8-10-14(15)16(19)20/h8-10,18H,5-7,11-12H2,1-4H3,(H,19,20).
What are the key properties of 2-(2,2-dimethylheptylamino)-3-methylbenzoic acid?
2-(2,2-dimethylheptylamino)-3-methylbenzoic acid has a molecular weight of 277.41 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylheptylamino)-3-methylbenzoic acid is sourced from PubChem (CID 107112313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).