3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid

C15H16N2O3 — CID 115934626

IUPAC3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
SMILESNc1cccc(C(=O)O)c1N(Cc1ccco1)C1CC1
InChIInChI=1S/C15H16N2O3/c16-13-5-1-4-12(15(18)19)14(13)17(10-6-7-10)9-11-3-2-8-20-11/h1-5,8,10H,6-7,9,16H2,(H,18,19)
InChIKeyHQMADWOGLRGMKD-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.73
Rot. Bonds5

About 3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid

3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid (PubChem CID 115934626) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
PubChem CID115934626
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
SMILESNc1cccc(C(=O)O)c1N(Cc1ccco1)C1CC1
InChIInChI=1S/C15H16N2O3/c16-13-5-1-4-12(15(18)19)14(13)17(10-6-7-10)9-11-3-2-8-20-11/h1-5,8,10H,6-7,9,16H2,(H,18,19)
InChIKeyHQMADWOGLRGMKD-UHFFFAOYSA-N
XLogP2.73
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.73
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-[cyclopropyl(ethyl)amino]benzoic acid
CID 112578001
5-amino-3-chloro-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
CID 107195369
3-amino-2-[cyclopropyl(propyl)amino]benzoic acid
CID 112578032
2-chloro-4-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
CID 62946093
2-bromo-6-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
CID 114888165
2,6-dichloro-1-N-cyclopropyl-1-N-(furan-2-ylmethyl)benzene-1,4-diamine
CID 106890198
4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid
CID 62120263
4-[cyclopropyl(furan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782822
N-cyclopropyl-N-(furan-2-ylmethyl)benzamide
CID 47022966
6-N-cyclopropyl-6-N-(furan-2-ylmethyl)pyridine-2,3,6-triamine
CID 79827765
2-N-cyclopropyl-2-N-(furan-2-ylmethyl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 80814460
4-N-cyclopropyl-4-N-(furan-2-ylmethyl)-2-methylbenzene-1,4-diamine
CID 55003816

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid (CID 115934626) is 3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid is Nc1cccc(C(=O)O)c1N(Cc1ccco1)C1CC1.
What is the InChIKey of 3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid?
The InChIKey is HQMADWOGLRGMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c16-13-5-1-4-12(15(18)19)14(13)17(10-6-7-10)9-11-3-2-8-20-11/h1-5,8,10H,6-7,9,16H2,(H,18,19).
What are the key properties of 3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid?
3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 115934626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).