chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate

C13H20ClNO3 — CID 142920722

IUPACchloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate
SMILESCCOC(=O)CC(N)c1cccc(C)c1O.CCl
InChIInChI=1S/C12H17NO3.CH3Cl/c1-3-16-11(14)7-10(13)9-6-4-5-8(2)12(9)15;1-2/h4-6,10,15H,3,7,13H2,1-2H3;1H3
InChIKeyVVGWHVOEXCGLQG-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.51
Rot. Bonds4

About chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate

chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate (PubChem CID 142920722) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate.

Molecular Properties

Compound Namechloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate
PubChem CID142920722
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Namechloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate
SMILESCCOC(=O)CC(N)c1cccc(C)c1O.CCl
InChIInChI=1S/C12H17NO3.CH3Cl/c1-3-16-11(14)7-10(13)9-6-4-5-8(2)12(9)15;1-2/h4-6,10,15H,3,7,13H2,1-2H3;1H3
InChIKeyVVGWHVOEXCGLQG-UHFFFAOYSA-N
XLogP2.51
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)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 (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171212314
ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate
CID 171209430
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride
CID 171212487
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate
CID 171225009
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171205437
ethyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)propanoate
CID 171218538
methyl (2R)-2-amino-2-(2-hydroxy-3-methylphenyl)acetate
CID 130649312

Frequently Asked Questions

What is the IUPAC name of chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate?
The IUPAC name of chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate (CID 142920722) is chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate.
What is the SMILES notation for chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate?
The canonical SMILES for chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate is CCOC(=O)CC(N)c1cccc(C)c1O.CCl.
What is the InChIKey of chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate?
The InChIKey is VVGWHVOEXCGLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.CH3Cl/c1-3-16-11(14)7-10(13)9-6-4-5-8(2)12(9)15;1-2/h4-6,10,15H,3,7,13H2,1-2H3;1H3.
What are the key properties of chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate?
chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate has a molecular weight of 273.76 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate is sourced from PubChem (CID 142920722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).