2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate

C12H17ClN2O2 — CID 24835033

IUPAC2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate
SMILESCC(C)NCCOC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-8(2)15-5-6-17-12(16)10-4-3-9(14)7-11(10)13/h3-4,7-8,15H,5-6,14H2,1-2H3
InChIKeyPURYJPRLPLTNOW-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.08
Rot. Bonds5

About 2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate

2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate (PubChem CID 24835033) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Name2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate
PubChem CID24835033
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate
SMILESCC(C)NCCOC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-8(2)15-5-6-17-12(16)10-4-3-9(14)7-11(10)13/h3-4,7-8,15H,5-6,14H2,1-2H3
InChIKeyPURYJPRLPLTNOW-UHFFFAOYSA-N
XLogP2.08
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride
CID 3027371
2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride
CID 3027375
3-ethoxypropyl 4-amino-2-chlorobenzoate
CID 65180615
[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
CID 61320883
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate
CID 61239178
2,2-difluoroethyl 4-amino-2-chlorobenzoate
CID 61322786
4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate
CID 115517880
2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate
CID 103178455
cyanomethyl 4-amino-2-chlorobenzoate
CID 61237944
(2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate
CID 78998446
2-(4-amino-2-chlorobenzoyl)oxybutanoic acid
CID 64662601

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate?
The IUPAC name of 2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate (CID 24835033) is 2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate.
What is the SMILES notation for 2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate?
The canonical SMILES for 2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate is CC(C)NCCOC(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate?
The InChIKey is PURYJPRLPLTNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-8(2)15-5-6-17-12(16)10-4-3-9(14)7-11(10)13/h3-4,7-8,15H,5-6,14H2,1-2H3.
What are the key properties of 2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate?
2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate has a molecular weight of 256.73 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate is sourced from PubChem (CID 24835033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).