propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride

C10H13Cl2NO2 — CID 132648281

IUPACpropan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
SMILESCC(C)OC(=O)c1ccc(Cl)c(N)c1.Cl
InChIInChI=1S/C10H12ClNO2.ClH/c1-6(2)14-10(13)7-3-4-8(11)9(12)5-7;/h3-6H,12H2,1-2H3;1H
InChIKeyWJZQXZAGIQDRFT-UHFFFAOYSA-N
MW250.12 g/mol
LogP2.91
Rot. Bonds2

About propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride

propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride (PubChem CID 132648281) has the molecular formula C10H13Cl2NO2 and a molecular weight of 250.12 g/mol. Its IUPAC name is propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
PubChem CID132648281
Molecular FormulaC10H13Cl2NO2
Molecular Weight250.12 g/mol
Exact Mass249.03
IUPAC Namepropan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
SMILESCC(C)OC(=O)c1ccc(Cl)c(N)c1.Cl
InChIInChI=1S/C10H12ClNO2.ClH/c1-6(2)14-10(13)7-3-4-8(11)9(12)5-7;/h3-6H,12H2,1-2H3;1H
InChIKeyWJZQXZAGIQDRFT-UHFFFAOYSA-N
XLogP2.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 9417245
1-phenylethyl 3-amino-4-chlorobenzoate
CID 60716535
2-(3-amino-4-chlorobenzoyl)oxypentanoic acid
CID 83049782
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866
propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407
propan-2-yl 3-chloro-4-hydroxybenzoate
CID 60643108
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 41235805
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764915
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7765037
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 41323939
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7614757
propan-2-yl 3-[(1-amino-2-chloroethylidene)amino]-4-chlorobenzoate
CID 169365902

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride?
The IUPAC name of propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride (CID 132648281) is propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride.
What is the SMILES notation for propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride?
The canonical SMILES for propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride is CC(C)OC(=O)c1ccc(Cl)c(N)c1.Cl.
What is the InChIKey of propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride?
The InChIKey is WJZQXZAGIQDRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2.ClH/c1-6(2)14-10(13)7-3-4-8(11)9(12)5-7;/h3-6H,12H2,1-2H3;1H.
What are the key properties of propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride?
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride has a molecular weight of 250.12 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride is sourced from PubChem (CID 132648281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).