3-amino-2-(1-phenylpropylamino)benzoic acid

C16H18N2O2 — CID 115934821

IUPAC3-amino-2-(1-phenylpropylamino)benzoic acid
SMILESCCC(Nc1c(N)cccc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H18N2O2/c1-2-14(11-7-4-3-5-8-11)18-15-12(16(19)20)9-6-10-13(15)17/h3-10,14,18H,2,17H2,1H3,(H,19,20)
InChIKeyPMPXRZUPEYPTAJ-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.53
Rot. Bonds5

About 3-amino-2-(1-phenylpropylamino)benzoic acid

3-amino-2-(1-phenylpropylamino)benzoic acid (PubChem CID 115934821) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-amino-2-(1-phenylpropylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(1-phenylpropylamino)benzoic acid
PubChem CID115934821
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-amino-2-(1-phenylpropylamino)benzoic acid
SMILESCCC(Nc1c(N)cccc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H18N2O2/c1-2-14(11-7-4-3-5-8-11)18-15-12(16(19)20)9-6-10-13(15)17/h3-10,14,18H,2,17H2,1H3,(H,19,20)
InChIKeyPMPXRZUPEYPTAJ-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(1-phenylpropylamino)benzamide
CID 115545839
3-amino-2-(1-cyclopropylbutan-2-ylamino)benzoic acid
CID 112579043
3-(1-phenylpropylamino)-2-sulfobenzoic acid
CID 56614931
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 88545400
3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 123899939
3-amino-2-(2-methylpropylamino)benzoic acid
CID 112577622
3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid
CID 115935137
ethyl 2-(1-phenylpropylamino)benzoate
CID 43322187
5-amino-6-(1-phenylpropylamino)pyridine-2-carboxamide
CID 114406353
3-amino-2-ethylbenzoic acid
CID 18185344
ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
3-amino-2-(2-aminoethylamino)benzoic acid
CID 2771662

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-phenylpropylamino)benzoic acid?
The IUPAC name of 3-amino-2-(1-phenylpropylamino)benzoic acid (CID 115934821) is 3-amino-2-(1-phenylpropylamino)benzoic acid.
What is the SMILES notation for 3-amino-2-(1-phenylpropylamino)benzoic acid?
The canonical SMILES for 3-amino-2-(1-phenylpropylamino)benzoic acid is CCC(Nc1c(N)cccc1C(=O)O)c1ccccc1.
What is the InChIKey of 3-amino-2-(1-phenylpropylamino)benzoic acid?
The InChIKey is PMPXRZUPEYPTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-2-14(11-7-4-3-5-8-11)18-15-12(16(19)20)9-6-10-13(15)17/h3-10,14,18H,2,17H2,1H3,(H,19,20).
What are the key properties of 3-amino-2-(1-phenylpropylamino)benzoic acid?
3-amino-2-(1-phenylpropylamino)benzoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-phenylpropylamino)benzoic acid is sourced from PubChem (CID 115934821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).