ethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate

C14H17ClN2O3 — CID 84757908

IUPACethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(C#N)c1cc(Cl)ccc1O
InChIInChI=1S/C14H17ClN2O3/c1-3-20-14(19)6-7-17(2)12(9-16)11-8-10(15)4-5-13(11)18/h4-5,8,12,18H,3,6-7H2,1-2H3
InChIKeyMXXOPKBLDHYENM-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.50
Rot. Bonds6

About ethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate

ethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate (PubChem CID 84757908) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is ethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate
PubChem CID84757908
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Nameethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(C#N)c1cc(Cl)ccc1O
InChIInChI=1S/C14H17ClN2O3/c1-3-20-14(19)6-7-17(2)12(9-16)11-8-10(15)4-5-13(11)18/h4-5,8,12,18H,3,6-7H2,1-2H3
InChIKeyMXXOPKBLDHYENM-UHFFFAOYSA-N
XLogP2.50
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate 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 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate
CID 84748208
ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate
CID 82366938
2-[butyl(methyl)amino]-2-(2,4-dichlorophenyl)acetonitrile
CID 84757701
ethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate
CID 60735485
ethyl 3-[2-(2,4-dichlorophenoxy)ethyl-methylamino]propanoate
CID 62012022
ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
CID 82366891
ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate
CID 60862342
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid
CID 84749032
ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76922919
ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate
CID 60520407
3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171869831

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate?
The IUPAC name of ethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate (CID 84757908) is ethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate is CCOC(=O)CCN(C)C(C#N)c1cc(Cl)ccc1O.
What is the InChIKey of ethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate?
The InChIKey is MXXOPKBLDHYENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-3-20-14(19)6-7-17(2)12(9-16)11-8-10(15)4-5-13(11)18/h4-5,8,12,18H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate?
ethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate has a molecular weight of 296.75 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate is sourced from PubChem (CID 84757908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).