3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid

C12H16ClNO2 — CID 63088614

IUPAC3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid
SMILESCC(C)C(C)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO2/c1-7(2)8(3)14-11-5-4-9(12(15)16)6-10(11)13/h4-8,14H,1-3H3,(H,15,16)
InChIKeyVEJVXPXVODGPRX-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.49
Rot. Bonds4

About 3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid

3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid (PubChem CID 63088614) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid
PubChem CID63088614
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid
SMILESCC(C)C(C)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO2/c1-7(2)8(3)14-11-5-4-9(12(15)16)6-10(11)13/h4-8,14H,1-3H3,(H,15,16)
InChIKeyVEJVXPXVODGPRX-UHFFFAOYSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245289
3-chloro-4-(1-phenylethylamino)benzoic acid
CID 63088121
3-chloro-4-(pentan-3-ylamino)benzoic acid
CID 63087281
3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid
CID 55182379
3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64642114
3-chloro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
CID 63087140
3-chloro-4-(hexan-2-ylamino)benzoic acid
CID 55223457
3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid
CID 104829282
3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 63087477
3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid
CID 63995015
3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid
CID 63087825
3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid
CID 63086633

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid?
The IUPAC name of 3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid (CID 63088614) is 3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid?
The canonical SMILES for 3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid is CC(C)C(C)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid?
The InChIKey is VEJVXPXVODGPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-7(2)8(3)14-11-5-4-9(12(15)16)6-10(11)13/h4-8,14H,1-3H3,(H,15,16).
What are the key properties of 3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid?
3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid has a molecular weight of 241.72 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid is sourced from PubChem (CID 63088614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).