3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid

C13H16ClNO2 — CID 63995015

IUPAC3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid
SMILESCC(CC1CC1)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-8(6-9-2-3-9)15-12-5-4-10(13(16)17)7-11(12)14/h4-5,7-9,15H,2-3,6H2,1H3,(H,16,17)
InChIKeyDOKTWGUXSGNDRF-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.64
Rot. Bonds5

About 3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid

3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid (PubChem CID 63995015) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid
PubChem CID63995015
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid
SMILESCC(CC1CC1)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-8(6-9-2-3-9)15-12-5-4-10(13(16)17)7-11(12)14/h4-5,7-9,15H,2-3,6H2,1H3,(H,16,17)
InChIKeyDOKTWGUXSGNDRF-UHFFFAOYSA-N
XLogP3.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 63087140
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3-chloro-4-(pentan-3-ylamino)benzoic acid
CID 63087281
3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245289
3-amino-4-(1-cyclopropylpropan-2-ylamino)benzamide
CID 63990338
3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid
CID 82811633
3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid
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3-chloro-4-(1-phenylethylamino)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid?
The IUPAC name of 3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid (CID 63995015) is 3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid is CC(CC1CC1)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid?
The InChIKey is DOKTWGUXSGNDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8(6-9-2-3-9)15-12-5-4-10(13(16)17)7-11(12)14/h4-5,7-9,15H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid?
3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid has a molecular weight of 253.73 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 63995015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).