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

C15H15ClN2O3 — CID 107195369

IUPAC5-amino-3-chloro-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
SMILESNc1cc(Cl)c(N(Cc2ccco2)C2CC2)c(C(=O)O)c1
InChIInChI=1S/C15H15ClN2O3/c16-13-7-9(17)6-12(15(19)20)14(13)18(10-3-4-10)8-11-2-1-5-21-11/h1-2,5-7,10H,3-4,8,17H2,(H,19,20)
InChIKeyRTHKELRBMAEVAX-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.38
Rot. Bonds5

About 5-amino-3-chloro-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid

5-amino-3-chloro-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid (PubChem CID 107195369) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
PubChem CID107195369
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name5-amino-3-chloro-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
SMILESNc1cc(Cl)c(N(Cc2ccco2)C2CC2)c(C(=O)O)c1
InChIInChI=1S/C15H15ClN2O3/c16-13-7-9(17)6-12(15(19)20)14(13)18(10-3-4-10)8-11-2-1-5-21-11/h1-2,5-7,10H,3-4,8,17H2,(H,19,20)
InChIKeyRTHKELRBMAEVAX-UHFFFAOYSA-N
XLogP3.38
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.38
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

2,6-dichloro-1-N-cyclopropyl-1-N-(furan-2-ylmethyl)benzene-1,4-diamine
CID 106890198
3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
CID 115934626
2-chloro-4-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
CID 62946093
4-amino-3,5-dichloro-N-cyclopropyl-N-(furan-2-ylmethyl)benzamide
CID 82811231
5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
CID 107194590
4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid
CID 62120263
2-bromo-6-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
CID 114888165
1-N-cyclopropyl-2-(difluoromethyl)-1-N-(furan-2-ylmethyl)benzene-1,4-diamine
CID 63734970
4-amino-2-chloro-N-(furan-2-ylmethyl)-N-methylbenzamide
CID 43526535
4-N-cyclopropyl-4-N-(furan-2-ylmethyl)-2-methylbenzene-1,4-diamine
CID 55003816
2-amino-N-cyclopropyl-N-(furan-2-ylmethyl)-5-hydroxybenzamide
CID 107074445
4-[cyclopropyl(furan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782822

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid (CID 107195369) is 5-amino-3-chloro-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid is Nc1cc(Cl)c(N(Cc2ccco2)C2CC2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-3-chloro-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid?
The InChIKey is RTHKELRBMAEVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c16-13-7-9(17)6-12(15(19)20)14(13)18(10-3-4-10)8-11-2-1-5-21-11/h1-2,5-7,10H,3-4,8,17H2,(H,19,20).
What are the key properties of 5-amino-3-chloro-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid?
5-amino-3-chloro-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid has a molecular weight of 306.75 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 107195369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).