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

C14H22N2O2 — CID 82165849

IUPAC3-amino-4-[(dipropylamino)methyl]benzoic acid
SMILESCCCN(CCC)Cc1ccc(C(=O)O)cc1N
InChIInChI=1S/C14H22N2O2/c1-3-7-16(8-4-2)10-12-6-5-11(14(17)18)9-13(12)15/h5-6,9H,3-4,7-8,10,15H2,1-2H3,(H,17,18)
InChIKeyOPWVHWPKVLKYJX-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.59
Rot. Bonds7

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

3-amino-4-[(dipropylamino)methyl]benzoic acid (PubChem CID 82165849) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-amino-4-[(dipropylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(dipropylamino)methyl]benzoic acid
PubChem CID82165849
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-amino-4-[(dipropylamino)methyl]benzoic acid
SMILESCCCN(CCC)Cc1ccc(C(=O)O)cc1N
InChIInChI=1S/C14H22N2O2/c1-3-7-16(8-4-2)10-12-6-5-11(14(17)18)9-13(12)15/h5-6,9H,3-4,7-8,10,15H2,1-2H3,(H,17,18)
InChIKeyOPWVHWPKVLKYJX-UHFFFAOYSA-N
XLogP2.59
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(dimethylamino)methyl]benzoic acid
CID 23009719
3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 82165856
4-bromo-3-[(dipropylamino)methyl]benzoic acid
CID 165452109
3-amino-4-[(dipropylamino)methyl]-N-(2-methylpropyl)benzamide
CID 82167891
4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid
CID 114485386
3-amino-4-(diethylaminomethyl)benzamide
CID 43375439
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543
4-amino-3-(dipropylamino)benzoic acid
CID 82791278
3-amino-4-(iodomethyl)benzoic acid
CID 91883414
3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid
CID 107452233
4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid
CID 174535252
3-amino-4-(dibutylamino)benzoic acid
CID 22096622

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(dipropylamino)methyl]benzoic acid?
The IUPAC name of 3-amino-4-[(dipropylamino)methyl]benzoic acid (CID 82165849) is 3-amino-4-[(dipropylamino)methyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[(dipropylamino)methyl]benzoic acid?
The canonical SMILES for 3-amino-4-[(dipropylamino)methyl]benzoic acid is CCCN(CCC)Cc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[(dipropylamino)methyl]benzoic acid?
The InChIKey is OPWVHWPKVLKYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-7-16(8-4-2)10-12-6-5-11(14(17)18)9-13(12)15/h5-6,9H,3-4,7-8,10,15H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-4-[(dipropylamino)methyl]benzoic acid?
3-amino-4-[(dipropylamino)methyl]benzoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(dipropylamino)methyl]benzoic acid is sourced from PubChem (CID 82165849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).