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

C15H20ClNO2 — CID 55226624

IUPAC1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(N(C)CC2CCCOC2)c(Cl)c1
InChIInChI=1S/C15H20ClNO2/c1-11(18)13-5-6-15(14(16)8-13)17(2)9-12-4-3-7-19-10-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3
InChIKeyKIJBRHPNJCDYND-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.41
Rot. Bonds4

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

1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone (PubChem CID 55226624) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone
PubChem CID55226624
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(N(C)CC2CCCOC2)c(Cl)c1
InChIInChI=1S/C15H20ClNO2/c1-11(18)13-5-6-15(14(16)8-13)17(2)9-12-4-3-7-19-10-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3
InChIKeyKIJBRHPNJCDYND-UHFFFAOYSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 78948262
3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63711698
1-[2-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone
CID 63711171
4-acetyl-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 75370788
3-chloro-4-hydroxy-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 63706362
5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile
CID 55226842
2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 55225499
3-chloro-6-[methyl(oxan-3-ylmethyl)amino]pyridine-2-carboxylic acid
CID 63707725
N-methyl-N-(oxan-3-ylmethyl)-4-sulfanylbenzamide
CID 107030003
4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726450
[3-chloro-6-[methyl(oxan-3-ylmethyl)amino]-2-pyridinyl]methanol
CID 63713496
5-chloro-N-methyl-2-(methylaminomethyl)-N-(oxan-3-ylmethyl)aniline
CID 114851430

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone (CID 55226624) is 1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone is CC(=O)c1ccc(N(C)CC2CCCOC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone?
The InChIKey is KIJBRHPNJCDYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-11(18)13-5-6-15(14(16)8-13)17(2)9-12-4-3-7-19-10-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3.
What are the key properties of 1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone?
1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone has a molecular weight of 281.78 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone is sourced from PubChem (CID 55226624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).