1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone

C16H18ClNO2S — CID 79488695

IUPAC1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CN(C)CCc2cccs2)c1O
InChIInChI=1S/C16H18ClNO2S/c1-11(19)15-9-13(17)8-12(16(15)20)10-18(2)6-5-14-4-3-7-21-14/h3-4,7-9,20H,5-6,10H2,1-2H3
InChIKeySSARZLNCKSANDF-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.98
Rot. Bonds6

About 1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone

1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone (PubChem CID 79488695) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is 1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone
PubChem CID79488695
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CN(C)CCc2cccs2)c1O
InChIInChI=1S/C16H18ClNO2S/c1-11(19)15-9-13(17)8-12(16(15)20)10-18(2)6-5-14-4-3-7-21-14/h3-4,7-9,20H,5-6,10H2,1-2H3
InChIKeySSARZLNCKSANDF-UHFFFAOYSA-N
XLogP3.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]ethanone
CID 79475572
N-[(2-chlorophenyl)methyl]-N-methyl-2-thiophen-2-ylethanamine;hydrochloride
CID 71750260
4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 107908041
5-[methyl(2-thiophen-2-ylethyl)amino]pentan-2-one
CID 79486633
2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]aniline
CID 63774945
2,4-dichloro-6-[[methyl(2-phenylethyl)amino]methyl]phenol
CID 82981087
5-chloro-2-(ethylamino)-N-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 79489207
2-chloro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]aniline
CID 79476185
4-[methyl(thiophen-2-ylmethyl)amino]butan-2-one
CID 60648007
5-chloro-2-(2-thiophen-2-ylethyl)benzoic acid
CID 154103735
N-[(4-bromo-2-fluorophenyl)methyl]-N-methyl-2-thiophen-2-ylethanamine
CID 79038374
4-chloro-2,6-bis[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenol
CID 139202506

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone (CID 79488695) is 1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone is CC(=O)c1cc(Cl)cc(CN(C)CCc2cccs2)c1O.
What is the InChIKey of 1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone?
The InChIKey is SSARZLNCKSANDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-11(19)15-9-13(17)8-12(16(15)20)10-18(2)6-5-14-4-3-7-21-14/h3-4,7-9,20H,5-6,10H2,1-2H3.
What are the key properties of 1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone?
1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone has a molecular weight of 323.85 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone is sourced from PubChem (CID 79488695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).