4-chloro-2-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid

C14H17ClN2O2 — CID 63081661

IUPAC4-chloro-2-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1NC1CCN(C2CC2)C1
InChIInChI=1S/C14H17ClN2O2/c15-9-1-4-12(14(18)19)13(7-9)16-10-5-6-17(8-10)11-2-3-11/h1,4,7,10-11,16H,2-3,5-6,8H2,(H,18,19)
InChIKeyQHIKIFYHWZDJSZ-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.69
Rot. Bonds4

About 4-chloro-2-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid

4-chloro-2-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid (PubChem CID 63081661) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 4-chloro-2-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid
PubChem CID63081661
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name4-chloro-2-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1NC1CCN(C2CC2)C1
InChIInChI=1S/C14H17ClN2O2/c15-9-1-4-12(14(18)19)13(7-9)16-10-5-6-17(8-10)11-2-3-11/h1,4,7,10-11,16H,2-3,5-6,8H2,(H,18,19)
InChIKeyQHIKIFYHWZDJSZ-UHFFFAOYSA-N
XLogP2.69
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid?
The IUPAC name of 4-chloro-2-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid (CID 63081661) is 4-chloro-2-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid is O=C(O)c1ccc(Cl)cc1NC1CCN(C2CC2)C1.
What is the InChIKey of 4-chloro-2-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid?
The InChIKey is QHIKIFYHWZDJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c15-9-1-4-12(14(18)19)13(7-9)16-10-5-6-17(8-10)11-2-3-11/h1,4,7,10-11,16H,2-3,5-6,8H2,(H,18,19).
What are the key properties of 4-chloro-2-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid?
4-chloro-2-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid has a molecular weight of 280.75 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid is sourced from PubChem (CID 63081661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).