3-(dihexylamino)benzoic acid

C19H31NO2 — CID 139785875

IUPAC3-(dihexylamino)benzoic acid
SMILESCCCCCCN(CCCCCC)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H31NO2/c1-3-5-7-9-14-20(15-10-8-6-4-2)18-13-11-12-17(16-18)19(21)22/h11-13,16H,3-10,14-15H2,1-2H3,(H,21,22)
InChIKeyCWRXNUXKHWSPFS-UHFFFAOYSA-N
MW305.46 g/mol
LogP5.35
Rot. Bonds12

About 3-(dihexylamino)benzoic acid

3-(dihexylamino)benzoic acid (PubChem CID 139785875) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 3-(dihexylamino)benzoic acid.

Molecular Properties

Compound Name3-(dihexylamino)benzoic acid
PubChem CID139785875
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name3-(dihexylamino)benzoic acid
SMILESCCCCCCN(CCCCCC)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H31NO2/c1-3-5-7-9-14-20(15-10-8-6-4-2)18-13-11-12-17(16-18)19(21)22/h11-13,16H,3-10,14-15H2,1-2H3,(H,21,22)
InChIKeyCWRXNUXKHWSPFS-UHFFFAOYSA-N
XLogP5.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 55.35
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

3-(dioctylamino)phenol
CID 15734569
3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid
CID 59545235
4-(dioctylamino)phthalic acid
CID 20818058
N-heptyl-N-pentylaniline
CID 154378615
N,N-di(nonyl)aniline
CID 22637953
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
3-heptylsulfonylbenzoic acid
CID 43322983
4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275
benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
CID 175115715
3-[2-ethoxyethyl(ethyl)amino]benzoic acid
CID 102822991
3-[bis(heptylsulfanylmethyl)amino]benzamide
CID 169409600
3-butylsulfonylbenzoic acid
CID 43140519

Frequently Asked Questions

What is the IUPAC name of 3-(dihexylamino)benzoic acid?
The IUPAC name of 3-(dihexylamino)benzoic acid (CID 139785875) is 3-(dihexylamino)benzoic acid.
What is the SMILES notation for 3-(dihexylamino)benzoic acid?
The canonical SMILES for 3-(dihexylamino)benzoic acid is CCCCCCN(CCCCCC)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(dihexylamino)benzoic acid?
The InChIKey is CWRXNUXKHWSPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-3-5-7-9-14-20(15-10-8-6-4-2)18-13-11-12-17(16-18)19(21)22/h11-13,16H,3-10,14-15H2,1-2H3,(H,21,22).
What are the key properties of 3-(dihexylamino)benzoic acid?
3-(dihexylamino)benzoic acid has a molecular weight of 305.46 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dihexylamino)benzoic acid is sourced from PubChem (CID 139785875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).