5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile

C14H17ClN2O — CID 55226842

IUPAC5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCCOC1)c1ccc(Cl)cc1C#N
InChIInChI=1S/C14H17ClN2O/c1-17(9-11-3-2-6-18-10-11)14-5-4-13(15)7-12(14)8-16/h4-5,7,11H,2-3,6,9-10H2,1H3
InChIKeyDDWHAJXGYXRMMH-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.07
Rot. Bonds3

About 5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile

5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile (PubChem CID 55226842) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile
PubChem CID55226842
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCCOC1)c1ccc(Cl)cc1C#N
InChIInChI=1S/C14H17ClN2O/c1-17(9-11-3-2-6-18-10-11)14-5-4-13(15)7-12(14)8-16/h4-5,7,11H,2-3,6,9-10H2,1H3
InChIKeyDDWHAJXGYXRMMH-UHFFFAOYSA-N
XLogP3.07
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-methyl-2-(methylaminomethyl)-N-(oxan-3-ylmethyl)aniline
CID 114851430
5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile
CID 63273515
1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone
CID 55226624
2-chloro-6-[methyl(oxan-3-ylmethyl)amino]pyridine-4-carbonitrile
CID 83076998
4-fluoro-N-methyl-2-(methylaminomethyl)-N-(oxan-3-ylmethyl)aniline
CID 63713648
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
3-amino-2-[methyl(oxan-3-ylmethyl)amino]pyridine-4-carbonitrile
CID 82812956
4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726450
5-chloro-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 63713162
5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile
CID 62862519
5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile
CID 63707524

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile?
The IUPAC name of 5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile (CID 55226842) is 5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile?
The canonical SMILES for 5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile is CN(CC1CCCOC1)c1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile?
The InChIKey is DDWHAJXGYXRMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-17(9-11-3-2-6-18-10-11)14-5-4-13(15)7-12(14)8-16/h4-5,7,11H,2-3,6,9-10H2,1H3.
What are the key properties of 5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile?
5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile has a molecular weight of 264.76 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 55226842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).