ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate

C12H16ClNO3 — CID 168600820

IUPACethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(O)CCl)cc1
InChIInChI=1S/C12H16ClNO3/c1-2-17-12(16)9-3-5-10(6-4-9)14-8-11(15)7-13/h3-6,11,14-15H,2,7-8H2,1H3
InChIKeyCAEYARYRKZDWOL-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.87
Rot. Bonds6

About ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate

ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate (PubChem CID 168600820) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate
PubChem CID168600820
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Nameethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(O)CCl)cc1
InChIInChI=1S/C12H16ClNO3/c1-2-17-12(16)9-3-5-10(6-4-9)14-8-11(15)7-13/h3-6,11,14-15H,2,7-8H2,1H3
InChIKeyCAEYARYRKZDWOL-UHFFFAOYSA-N
XLogP1.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate 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

ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate
CID 168638446
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate
CID 168636432
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434
ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate
CID 43321695
ethyl 4-(2-chloroethoxycarbonylamino)benzoate
CID 589550
ethyl 4-(diethoxyphosphorylmethylamino)benzoate
CID 3087381
ethyl 4-[2-(4-chlorophenyl)ethylamino]benzoate
CID 20516641
ethyl 4-[(4-acetylbenzoyl)amino]benzoate
CID 4687806
ethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate
CID 23623126
ethyl 4-(1-aminopropan-2-ylamino)benzoate
CID 103387755
ethyl 4-(3,4-dihydroxyhexan-3-ylamino)benzoate
CID 66589315

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate (CID 168600820) is ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate is CCOC(=O)c1ccc(NCC(O)CCl)cc1.
What is the InChIKey of ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate?
The InChIKey is CAEYARYRKZDWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-2-17-12(16)9-3-5-10(6-4-9)14-8-11(15)7-13/h3-6,11,14-15H,2,7-8H2,1H3.
What are the key properties of ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate?
ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate has a molecular weight of 257.72 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate is sourced from PubChem (CID 168600820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).