3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid

C16H27N3O2 — CID 102995981

IUPAC3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid
SMILESCCN(CC)CCCN(CC)c1c(N)cccc1C(=O)O
InChIInChI=1S/C16H27N3O2/c1-4-18(5-2)11-8-12-19(6-3)15-13(16(20)21)9-7-10-14(15)17/h7,9-10H,4-6,8,11-12,17H2,1-3H3,(H,20,21)
InChIKeyUPXUNORWTQWZMU-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.53
Rot. Bonds9

About 3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid

3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid (PubChem CID 102995981) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid
PubChem CID102995981
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid
SMILESCCN(CC)CCCN(CC)c1c(N)cccc1C(=O)O
InChIInChI=1S/C16H27N3O2/c1-4-18(5-2)11-8-12-19(6-3)15-13(16(20)21)9-7-10-14(15)17/h7,9-10H,4-6,8,11-12,17H2,1-3H3,(H,20,21)
InChIKeyUPXUNORWTQWZMU-UHFFFAOYSA-N
XLogP2.53
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid
CID 112578598
2-[3-(diethylamino)propyl-ethylamino]benzoic acid
CID 102994009
2-(diethylamino)-3-[2-(diethylamino)ethyl]benzoic acid
CID 175521616
2-aminobenzoic acid;N,N-diethylethanamine
CID 69228024
3-N-[3-(diethylamino)propyl]-3-N-ethyl-2-methylbenzene-1,3-diamine
CID 102991274
3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 112578615
3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid
CID 115934782
3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid
CID 112578001
3-amino-2-[2-ethoxyethyl(ethyl)amino]benzamide
CID 112578972
2-N-[3-(diethylamino)propyl]-2-N-ethyl-3,4-difluorobenzene-1,2-diamine
CID 102991239
3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
CID 112578036
3-amino-2-[cyclopropyl(propyl)amino]benzoic acid
CID 112578032

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid?
The IUPAC name of 3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid (CID 102995981) is 3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid.
What is the SMILES notation for 3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid?
The canonical SMILES for 3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid is CCN(CC)CCCN(CC)c1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid?
The InChIKey is UPXUNORWTQWZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-4-18(5-2)11-8-12-19(6-3)15-13(16(20)21)9-7-10-14(15)17/h7,9-10H,4-6,8,11-12,17H2,1-3H3,(H,20,21).
What are the key properties of 3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid?
3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid has a molecular weight of 293.41 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid is sourced from PubChem (CID 102995981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).