2-methyl-3-(pentylamino)benzoic acid

C13H19NO2 — CID 43737202

IUPAC2-methyl-3-(pentylamino)benzoic acid
SMILESCCCCCNc1cccc(C(=O)O)c1C
InChIInChI=1S/C13H19NO2/c1-3-4-5-9-14-12-8-6-7-11(10(12)2)13(15)16/h6-8,14H,3-5,9H2,1-2H3,(H,15,16)
InChIKeyWZNZDQQRQYQPBO-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.30
Rot. Bonds6

About 2-methyl-3-(pentylamino)benzoic acid

2-methyl-3-(pentylamino)benzoic acid (PubChem CID 43737202) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-methyl-3-(pentylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(pentylamino)benzoic acid
PubChem CID43737202
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-methyl-3-(pentylamino)benzoic acid
SMILESCCCCCNc1cccc(C(=O)O)c1C
InChIInChI=1S/C13H19NO2/c1-3-4-5-9-14-12-8-6-7-11(10(12)2)13(15)16/h6-8,14H,3-5,9H2,1-2H3,(H,15,16)
InChIKeyWZNZDQQRQYQPBO-UHFFFAOYSA-N
XLogP3.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.30
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

3-(heptylamino)-2-methylbenzamide
CID 43694125
2-(tetradecylamino)benzoic acid
CID 15090293
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
2-(octadec-9-enylamino)benzoic acid
CID 54408716
tert-butyl 3-(butylamino)-2-methylbenzoate
CID 151374711
3-(butylamino)-2-(dimethylamino)benzoic acid;hydrochloride
CID 67782108
3-(butylsulfonylamino)-2-methylbenzoic acid
CID 62033878
2-methyl-3-(2-methylpentylamino)benzoic acid
CID 43737198
2-hydroxy-3-(pentylamino)benzamide
CID 67175041
2-bromo-6-(pentylamino)benzoic acid
CID 114887851
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307
3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid
CID 4507253

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(pentylamino)benzoic acid?
The IUPAC name of 2-methyl-3-(pentylamino)benzoic acid (CID 43737202) is 2-methyl-3-(pentylamino)benzoic acid.
What is the SMILES notation for 2-methyl-3-(pentylamino)benzoic acid?
The canonical SMILES for 2-methyl-3-(pentylamino)benzoic acid is CCCCCNc1cccc(C(=O)O)c1C.
What is the InChIKey of 2-methyl-3-(pentylamino)benzoic acid?
The InChIKey is WZNZDQQRQYQPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-4-5-9-14-12-8-6-7-11(10(12)2)13(15)16/h6-8,14H,3-5,9H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-(pentylamino)benzoic acid?
2-methyl-3-(pentylamino)benzoic acid has a molecular weight of 221.30 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(pentylamino)benzoic acid is sourced from PubChem (CID 43737202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).