ethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate

C12H16ClNO3 — CID 112606688

IUPACethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate
SMILESCCOC(=O)C(C)NCc1cccc(Cl)c1O
InChIInChI=1S/C12H16ClNO3/c1-3-17-12(16)8(2)14-7-9-5-4-6-10(13)11(9)15/h4-6,8,14-15H,3,7H2,1-2H3
InChIKeyFIFUHXSBHPOEDI-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.09
Rot. Bonds5

About ethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate

ethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate (PubChem CID 112606688) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate
PubChem CID112606688
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Nameethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate
SMILESCCOC(=O)C(C)NCc1cccc(Cl)c1O
InChIInChI=1S/C12H16ClNO3/c1-3-17-12(16)8(2)14-7-9-5-4-6-10(13)11(9)15/h4-6,8,14-15H,3,7H2,1-2H3
InChIKeyFIFUHXSBHPOEDI-UHFFFAOYSA-N
XLogP2.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide
CID 112568714
ethyl 2-[(2-ethylphenyl)methylamino]propanoate
CID 62391416
ethyl 2-[(2-propan-2-ylphenyl)methylamino]propanoate
CID 171060467
ethyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]propanoate
CID 54960730
2-chloro-6-[[(1-ethoxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 103275864
methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate
CID 60780617
methyl 2-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 61498557
tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate
CID 107248591
ethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate
CID 115951048
ethyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]propanoate
CID 19785916
ethyl 2-[(5-chloroquinolin-8-yl)methylamino]propanoate
CID 115959237
ethyl 2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 54960145

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate?
The IUPAC name of ethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate (CID 112606688) is ethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate.
What is the SMILES notation for ethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate?
The canonical SMILES for ethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate is CCOC(=O)C(C)NCc1cccc(Cl)c1O.
What is the InChIKey of ethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate?
The InChIKey is FIFUHXSBHPOEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-3-17-12(16)8(2)14-7-9-5-4-6-10(13)11(9)15/h4-6,8,14-15H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate?
ethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate has a molecular weight of 257.72 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate is sourced from PubChem (CID 112606688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).