3-chloro-4-(pentan-3-ylamino)benzoic acid

C12H16ClNO2 — CID 63087281

IUPAC3-chloro-4-(pentan-3-ylamino)benzoic acid
SMILESCCC(CC)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO2/c1-3-9(4-2)14-11-6-5-8(12(15)16)7-10(11)13/h5-7,9,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyLPTPZLOFNGTQHJ-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.64
Rot. Bonds5

About 3-chloro-4-(pentan-3-ylamino)benzoic acid

3-chloro-4-(pentan-3-ylamino)benzoic acid (PubChem CID 63087281) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-chloro-4-(pentan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(pentan-3-ylamino)benzoic acid
PubChem CID63087281
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-chloro-4-(pentan-3-ylamino)benzoic acid
SMILESCCC(CC)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO2/c1-3-9(4-2)14-11-6-5-8(12(15)16)7-10(11)13/h5-7,9,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyLPTPZLOFNGTQHJ-UHFFFAOYSA-N
XLogP3.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid
CID 63088614
3-chloro-4-(hexan-2-ylamino)benzoic acid
CID 55223457
3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162697
3-chloro-4-(ethylsulfinylamino)benzoic acid
CID 127020272
3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245289
3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64642114
3-chloro-4-(propylamino)benzoic acid
CID 63089109
3-chloro-4-(1-phenylethylamino)benzoic acid
CID 63088121
3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 63087477
4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid
CID 65228370
3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid
CID 63995015
4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 61189022

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(pentan-3-ylamino)benzoic acid?
The IUPAC name of 3-chloro-4-(pentan-3-ylamino)benzoic acid (CID 63087281) is 3-chloro-4-(pentan-3-ylamino)benzoic acid.
What is the SMILES notation for 3-chloro-4-(pentan-3-ylamino)benzoic acid?
The canonical SMILES for 3-chloro-4-(pentan-3-ylamino)benzoic acid is CCC(CC)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(pentan-3-ylamino)benzoic acid?
The InChIKey is LPTPZLOFNGTQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-3-9(4-2)14-11-6-5-8(12(15)16)7-10(11)13/h5-7,9,14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-chloro-4-(pentan-3-ylamino)benzoic acid?
3-chloro-4-(pentan-3-ylamino)benzoic acid has a molecular weight of 241.72 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-(pentan-3-ylamino)benzoic acid is sourced from PubChem (CID 63087281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).