2-amino-3-(2-cyclopropylethylamino)benzoic acid

C12H16N2O2 — CID 115546421

IUPAC2-amino-3-(2-cyclopropylethylamino)benzoic acid
SMILESNc1c(NCCC2CC2)cccc1C(=O)O
InChIInChI=1S/C12H16N2O2/c13-11-9(12(15)16)2-1-3-10(11)14-7-6-8-4-5-8/h1-3,8,14H,4-7,13H2,(H,15,16)
InChIKeyFMPLTDCHGKFTFG-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.18
Rot. Bonds5

About 2-amino-3-(2-cyclopropylethylamino)benzoic acid

2-amino-3-(2-cyclopropylethylamino)benzoic acid (PubChem CID 115546421) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-amino-3-(2-cyclopropylethylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(2-cyclopropylethylamino)benzoic acid
PubChem CID115546421
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-amino-3-(2-cyclopropylethylamino)benzoic acid
SMILESNc1c(NCCC2CC2)cccc1C(=O)O
InChIInChI=1S/C12H16N2O2/c13-11-9(12(15)16)2-1-3-10(11)14-7-6-8-4-5-8/h1-3,8,14H,4-7,13H2,(H,15,16)
InChIKeyFMPLTDCHGKFTFG-UHFFFAOYSA-N
XLogP2.18
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.18
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

2-amino-3-(2-cyclopropylethylamino)benzamide
CID 115546423
methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate
CID 115546270
2-amino-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 115545405
2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
CID 115545898
4-bromo-2-(2-cyclopropylethylamino)benzoic acid
CID 114907421
2-amino-3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid
CID 113411034
4-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516573
2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid
CID 115545678
2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 115544478
2-amino-3-(cyclobutylmethylamino)benzamide
CID 115544780
2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid
CID 115545705
2-amino-3-(2-cyclopentylethylamino)benzonitrile
CID 104716387

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-cyclopropylethylamino)benzoic acid?
The IUPAC name of 2-amino-3-(2-cyclopropylethylamino)benzoic acid (CID 115546421) is 2-amino-3-(2-cyclopropylethylamino)benzoic acid.
What is the SMILES notation for 2-amino-3-(2-cyclopropylethylamino)benzoic acid?
The canonical SMILES for 2-amino-3-(2-cyclopropylethylamino)benzoic acid is Nc1c(NCCC2CC2)cccc1C(=O)O.
What is the InChIKey of 2-amino-3-(2-cyclopropylethylamino)benzoic acid?
The InChIKey is FMPLTDCHGKFTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c13-11-9(12(15)16)2-1-3-10(11)14-7-6-8-4-5-8/h1-3,8,14H,4-7,13H2,(H,15,16).
What are the key properties of 2-amino-3-(2-cyclopropylethylamino)benzoic acid?
2-amino-3-(2-cyclopropylethylamino)benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-cyclopropylethylamino)benzoic acid is sourced from PubChem (CID 115546421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).