ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate

C14H21NO3 — CID 103239917

IUPACethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate
SMILESCCOC(=O)CC(O)CNCc1cccc(C)c1
InChIInChI=1S/C14H21NO3/c1-3-18-14(17)8-13(16)10-15-9-12-6-4-5-11(2)7-12/h4-7,13,15-16H,3,8-10H2,1-2H3
InChIKeyJZEDSJSZFZFREP-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.40
Rot. Bonds7

About ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate

ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate (PubChem CID 103239917) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate
PubChem CID103239917
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate
SMILESCCOC(=O)CC(O)CNCc1cccc(C)c1
InChIInChI=1S/C14H21NO3/c1-3-18-14(17)8-13(16)10-15-9-12-6-4-5-11(2)7-12/h4-7,13,15-16H,3,8-10H2,1-2H3
InChIKeyJZEDSJSZFZFREP-UHFFFAOYSA-N
XLogP1.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate 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

4-methyl-1-[(3-methylphenyl)methylamino]pentan-2-ol
CID 103631788
ethyl 3-hydroxy-4-(2-phenylethylamino)butanoate
CID 103234112
ethyl 3-hydroxy-4-(3-phenylpropylamino)butanoate
CID 103239817
1-[(3-methylphenyl)methylamino]propan-2-yl pentanoate
CID 82533321
ethyl 4-(benzylamino)-3-methylbutanoate
CID 174566345
ethyl 2-[(3-methylphenyl)methylamino]butanoate
CID 64669137
ethyl 2-[4-[(3-methylphenyl)methylamino]phenyl]acetate
CID 175503495
1-cyclopentyloxy-3-[(3-methylphenyl)methylamino]propan-2-ol
CID 60729329
1-(4-fluorophenoxy)-3-[(3-methylphenyl)methylamino]propan-2-ol
CID 60729279
(1R)-2-[(3-methylphenyl)methylamino]-1-phenylethanol
CID 51681134
1-bromo-5-[(3,5-dimethylphenyl)methylamino]-4-hydroxypentan-2-one
CID 175538765
diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate
CID 90442136

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate?
The IUPAC name of ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate (CID 103239917) is ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate is CCOC(=O)CC(O)CNCc1cccc(C)c1.
What is the InChIKey of ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate?
The InChIKey is JZEDSJSZFZFREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-18-14(17)8-13(16)10-15-9-12-6-4-5-11(2)7-12/h4-7,13,15-16H,3,8-10H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate?
ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate has a molecular weight of 251.33 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate is sourced from PubChem (CID 103239917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).