(propan-2-ylamino) 4-chlorobenzoate

C10H12ClNO2 — CID 3442504

IUPAC(propan-2-ylamino) 4-chlorobenzoate
SMILESCC(C)NOC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2/c1-7(2)12-14-10(13)8-3-5-9(11)6-4-8/h3-7,12H,1-2H3
InChIKeySKJBVPVHTQMCKK-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.41
Rot. Bonds3

About (propan-2-ylamino) 4-chlorobenzoate

(propan-2-ylamino) 4-chlorobenzoate (PubChem CID 3442504) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is (propan-2-ylamino) 4-chlorobenzoate.

Molecular Properties

Compound Name(propan-2-ylamino) 4-chlorobenzoate
PubChem CID3442504
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name(propan-2-ylamino) 4-chlorobenzoate
SMILESCC(C)NOC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2/c1-7(2)12-14-10(13)8-3-5-9(11)6-4-8/h3-7,12H,1-2H3
InChIKeySKJBVPVHTQMCKK-UHFFFAOYSA-N
XLogP2.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (propan-2-ylamino) 4-chlorobenzoate?
The IUPAC name of (propan-2-ylamino) 4-chlorobenzoate (CID 3442504) is (propan-2-ylamino) 4-chlorobenzoate.
What is the SMILES notation for (propan-2-ylamino) 4-chlorobenzoate?
The canonical SMILES for (propan-2-ylamino) 4-chlorobenzoate is CC(C)NOC(=O)c1ccc(Cl)cc1.
What is the InChIKey of (propan-2-ylamino) 4-chlorobenzoate?
The InChIKey is SKJBVPVHTQMCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-7(2)12-14-10(13)8-3-5-9(11)6-4-8/h3-7,12H,1-2H3.
What are the key properties of (propan-2-ylamino) 4-chlorobenzoate?
(propan-2-ylamino) 4-chlorobenzoate has a molecular weight of 213.66 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylamino) 4-chlorobenzoate is sourced from PubChem (CID 3442504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).