5-amino-2-(2-phenylpropylamino)benzoic acid

C16H18N2O2 — CID 104592149

IUPAC5-amino-2-(2-phenylpropylamino)benzoic acid
SMILESCC(CNc1ccc(N)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H18N2O2/c1-11(12-5-3-2-4-6-12)10-18-15-8-7-13(17)9-14(15)16(19)20/h2-9,11,18H,10,17H2,1H3,(H,19,20)
InChIKeyGKAVYHMAHQINNY-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.18
Rot. Bonds5

About 5-amino-2-(2-phenylpropylamino)benzoic acid

5-amino-2-(2-phenylpropylamino)benzoic acid (PubChem CID 104592149) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 5-amino-2-(2-phenylpropylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(2-phenylpropylamino)benzoic acid
PubChem CID104592149
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name5-amino-2-(2-phenylpropylamino)benzoic acid
SMILESCC(CNc1ccc(N)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H18N2O2/c1-11(12-5-3-2-4-6-12)10-18-15-8-7-13(17)9-14(15)16(19)20/h2-9,11,18H,10,17H2,1H3,(H,19,20)
InChIKeyGKAVYHMAHQINNY-UHFFFAOYSA-N
XLogP3.18
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(2-phenylpropylamino)benzoic acid
CID 114907492
5-amino-2-(2-methoxyethylamino)benzoic acid
CID 60988686
methyl 5-chloro-2-(2-phenylpropylamino)benzoate
CID 43678738
5-amino-2-(butan-2-ylamino)benzoic acid
CID 60988794
5-amino-2-(7-methyloctylamino)benzoic acid
CID 107817773
5-amino-2-(methylamino)benzoic acid
CID 19006283
3-N-(2-phenylpropyl)benzene-1,3-diamine
CID 104591278
5-amino-2-(2-methylsulfanylethylamino)benzoic acid
CID 63961847
5-amino-2-[[2-(dimethylamino)-2-oxoethyl]amino]benzoic acid
CID 54888315
4-fluoro-1-N-(2-phenylpropyl)benzene-1,2-diamine
CID 104591215
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid
CID 64605735

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-phenylpropylamino)benzoic acid?
The IUPAC name of 5-amino-2-(2-phenylpropylamino)benzoic acid (CID 104592149) is 5-amino-2-(2-phenylpropylamino)benzoic acid.
What is the SMILES notation for 5-amino-2-(2-phenylpropylamino)benzoic acid?
The canonical SMILES for 5-amino-2-(2-phenylpropylamino)benzoic acid is CC(CNc1ccc(N)cc1C(=O)O)c1ccccc1.
What is the InChIKey of 5-amino-2-(2-phenylpropylamino)benzoic acid?
The InChIKey is GKAVYHMAHQINNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11(12-5-3-2-4-6-12)10-18-15-8-7-13(17)9-14(15)16(19)20/h2-9,11,18H,10,17H2,1H3,(H,19,20).
What are the key properties of 5-amino-2-(2-phenylpropylamino)benzoic acid?
5-amino-2-(2-phenylpropylamino)benzoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-phenylpropylamino)benzoic acid is sourced from PubChem (CID 104592149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).