5-methyl-2-[methyl(pentyl)amino]benzoic acid

C14H21NO2 — CID 62514125

IUPAC5-methyl-2-[methyl(pentyl)amino]benzoic acid
SMILESCCCCCN(C)c1ccc(C)cc1C(=O)O
InChIInChI=1S/C14H21NO2/c1-4-5-6-9-15(3)13-8-7-11(2)10-12(13)14(16)17/h7-8,10H,4-6,9H2,1-3H3,(H,16,17)
InChIKeyJKQJGOULNCHOSU-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.32
Rot. Bonds6

About 5-methyl-2-[methyl(pentyl)amino]benzoic acid

5-methyl-2-[methyl(pentyl)amino]benzoic acid (PubChem CID 62514125) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 5-methyl-2-[methyl(pentyl)amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[methyl(pentyl)amino]benzoic acid
PubChem CID62514125
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name5-methyl-2-[methyl(pentyl)amino]benzoic acid
SMILESCCCCCN(C)c1ccc(C)cc1C(=O)O
InChIInChI=1S/C14H21NO2/c1-4-5-6-9-15(3)13-8-7-11(2)10-12(13)14(16)17/h7-8,10H,4-6,9H2,1-3H3,(H,16,17)
InChIKeyJKQJGOULNCHOSU-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.32
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

2-[butyl(methyl)amino]-4-methylbenzoic acid
CID 62701140
2-[2-hydroxyethyl(methyl)amino]-5-methylbenzoic acid
CID 62514138
5-amino-2-[methyl(tetradecyl)amino]benzoic acid
CID 21388724
2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid
CID 81056290
2-[methyl(octyl)amino]benzoic acid
CID 21437831
2-(N-butylanilino)-5-methylbenzoic acid
CID 64586948
2-[2,2-dimethylpropyl(methyl)amino]-5-methylbenzoic acid
CID 62516741
4-chloro-2-[methyl(pentyl)amino]benzoic acid
CID 63513449
ethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid
CID 166075270
5-amino-2-[5-hydroxypentyl(methyl)amino]benzoic acid
CID 63116498
3-amino-4-[heptyl(methyl)amino]benzoic acid
CID 63117413
2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060484

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[methyl(pentyl)amino]benzoic acid?
The IUPAC name of 5-methyl-2-[methyl(pentyl)amino]benzoic acid (CID 62514125) is 5-methyl-2-[methyl(pentyl)amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[methyl(pentyl)amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[methyl(pentyl)amino]benzoic acid is CCCCCN(C)c1ccc(C)cc1C(=O)O.
What is the InChIKey of 5-methyl-2-[methyl(pentyl)amino]benzoic acid?
The InChIKey is JKQJGOULNCHOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-5-6-9-15(3)13-8-7-11(2)10-12(13)14(16)17/h7-8,10H,4-6,9H2,1-3H3,(H,16,17).
What are the key properties of 5-methyl-2-[methyl(pentyl)amino]benzoic acid?
5-methyl-2-[methyl(pentyl)amino]benzoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[methyl(pentyl)amino]benzoic acid is sourced from PubChem (CID 62514125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).