2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone

C16H16ClNO3 — CID 60650400

IUPAC2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone
SMILESCN(CC(=O)c1ccc(O)c(O)c1)Cc1ccccc1Cl
InChIInChI=1S/C16H16ClNO3/c1-18(9-12-4-2-3-5-13(12)17)10-16(21)11-6-7-14(19)15(20)8-11/h2-8,19-20H,9-10H2,1H3
InChIKeyLWUUGJYLZJVKGU-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.07
Rot. Bonds5

About 2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone

2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 60650400) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID60650400
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone
SMILESCN(CC(=O)c1ccc(O)c(O)c1)Cc1ccccc1Cl
InChIInChI=1S/C16H16ClNO3/c1-18(9-12-4-2-3-5-13(12)17)10-16(21)11-6-7-14(19)15(20)8-11/h2-8,19-20H,9-10H2,1H3
InChIKeyLWUUGJYLZJVKGU-UHFFFAOYSA-N
XLogP3.07
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone 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

1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
CID 175674657
1-(2-bromophenyl)-2-[(2-chlorophenyl)methyl-methylamino]ethanone
CID 60650724
1-(3,4-dihydroxyphenyl)-2-[methyl(2-phenylethyl)amino]ethanone
CID 65486677
2-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 115462653
1-(3,4-dimethylphenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]ethanone
CID 60650744
1-(2-chlorophenyl)-N-[(2-chlorophenyl)methyl]-N-methylmethanamine
CID 71304139
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60702318
3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid
CID 63074911
N-(4-acetylphenyl)-2-[(2-chlorophenyl)methyl-methylamino]acetamide
CID 9057922
propan-2-yl 2-[(2-chlorophenyl)methyl-methylamino]acetate
CID 54940311
N-tert-butyl-2-[(2-chlorophenyl)methyl-methylamino]acetamide
CID 8756656
2-[(2-chlorophenyl)methyl-methylamino]-N-(2,3,5,6-tetrachlorophenyl)acetamide
CID 18282633

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone (CID 60650400) is 2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone is CN(CC(=O)c1ccc(O)c(O)c1)Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is LWUUGJYLZJVKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-18(9-12-4-2-3-5-13(12)17)10-16(21)11-6-7-14(19)15(20)8-11/h2-8,19-20H,9-10H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone?
2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 305.76 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 60650400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).