3-amino-4-[heptyl(methyl)amino]benzoic acid

C15H24N2O2 — CID 63117413

IUPAC3-amino-4-[heptyl(methyl)amino]benzoic acid
SMILESCCCCCCCN(C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C15H24N2O2/c1-3-4-5-6-7-10-17(2)14-9-8-12(15(18)19)11-13(14)16/h8-9,11H,3-7,10,16H2,1-2H3,(H,18,19)
InChIKeyWTHKSCYGKIIUKW-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.37
Rot. Bonds8

About 3-amino-4-[heptyl(methyl)amino]benzoic acid

3-amino-4-[heptyl(methyl)amino]benzoic acid (PubChem CID 63117413) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-amino-4-[heptyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[heptyl(methyl)amino]benzoic acid
PubChem CID63117413
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name3-amino-4-[heptyl(methyl)amino]benzoic acid
SMILESCCCCCCCN(C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C15H24N2O2/c1-3-4-5-6-7-10-17(2)14-9-8-12(15(18)19)11-13(14)16/h8-9,11H,3-7,10,16H2,1-2H3,(H,18,19)
InChIKeyWTHKSCYGKIIUKW-UHFFFAOYSA-N
XLogP3.37
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid
CID 63191426
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-amino-4-[butyl(methyl)amino]-N-methylbenzamide
CID 82989106
5-amino-2-[methyl(tetradecyl)amino]benzoic acid
CID 21388724
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
4-iodo-1-N-methyl-1-N-pentylbenzene-1,2-diamine
CID 66065676
3-amino-4-[cyanomethyl(methyl)amino]benzoic acid
CID 63117517
3-methyl-4-[methyl(propyl)amino]benzoic acid
CID 62120072
3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid
CID 79159795
3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid
CID 63688590
3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid
CID 63119018

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[heptyl(methyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[heptyl(methyl)amino]benzoic acid (CID 63117413) is 3-amino-4-[heptyl(methyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[heptyl(methyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[heptyl(methyl)amino]benzoic acid is CCCCCCCN(C)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[heptyl(methyl)amino]benzoic acid?
The InChIKey is WTHKSCYGKIIUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-3-4-5-6-7-10-17(2)14-9-8-12(15(18)19)11-13(14)16/h8-9,11H,3-7,10,16H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-4-[heptyl(methyl)amino]benzoic acid?
3-amino-4-[heptyl(methyl)amino]benzoic acid has a molecular weight of 264.37 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[heptyl(methyl)amino]benzoic acid is sourced from PubChem (CID 63117413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).