1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone

C16H22ClNO3 — CID 61432505

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone
SMILESCOc1ccc(C(=O)CN(C)CC2CCCCO2)cc1Cl
InChIInChI=1S/C16H22ClNO3/c1-18(10-13-5-3-4-8-21-13)11-15(19)12-6-7-16(20-2)14(17)9-12/h6-7,9,13H,3-5,8,10-11H2,1-2H3
InChIKeyYSXSZCNRUZYQNE-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.03
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone

1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone (PubChem CID 61432505) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone
PubChem CID61432505
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone
SMILESCOc1ccc(C(=O)CN(C)CC2CCCCO2)cc1Cl
InChIInChI=1S/C16H22ClNO3/c1-18(10-13-5-3-4-8-21-13)11-15(19)12-6-7-16(20-2)14(17)9-12/h6-7,9,13H,3-5,8,10-11H2,1-2H3
InChIKeyYSXSZCNRUZYQNE-UHFFFAOYSA-N
XLogP3.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-[cyclobutylmethyl(methyl)amino]ethanone
CID 62860808
1-(4-fluorophenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone
CID 61432503
1-(3-chloro-4-methoxyphenyl)-2-[cyclobutylmethyl(ethyl)amino]ethanone
CID 107399792
3-chloro-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7426624
N-[(3-chloro-4-methoxyphenyl)methyl]-N-methyl-2-[(2R)-oxan-2-yl]ethanamine
CID 99931540
2-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]acetamide
CID 62052942
1-(3-bromo-4-methoxyphenyl)-2-[cyclopentylmethyl(methyl)amino]ethanone
CID 63630548
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 86911707
N-(2,4-dimethoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]acetamide
CID 86825214
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 77096960
1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone
CID 61431815
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7488544

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone (CID 61432505) is 1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone is COc1ccc(C(=O)CN(C)CC2CCCCO2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone?
The InChIKey is YSXSZCNRUZYQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-18(10-13-5-3-4-8-21-13)11-15(19)12-6-7-16(20-2)14(17)9-12/h6-7,9,13H,3-5,8,10-11H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone?
1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone has a molecular weight of 311.81 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone is sourced from PubChem (CID 61432505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).