3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile

C16H21ClN2O — CID 102664693

IUPAC3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCC2CCCCC2CO)c(Cl)c1
InChIInChI=1S/C16H21ClN2O/c17-16-7-12(8-18)5-6-14(16)10-19-9-13-3-1-2-4-15(13)11-20/h5-7,13,15,19-20H,1-4,9-11H2
InChIKeyMOGAJSKYNIBVQM-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.10
Rot. Bonds5

About 3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile

3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile (PubChem CID 102664693) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile
PubChem CID102664693
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCC2CCCCC2CO)c(Cl)c1
InChIInChI=1S/C16H21ClN2O/c17-16-7-12(8-18)5-6-14(16)10-19-9-13-3-1-2-4-15(13)11-20/h5-7,13,15,19-20H,1-4,9-11H2
InChIKeyMOGAJSKYNIBVQM-UHFFFAOYSA-N
XLogP3.10
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile
CID 102664536
3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile
CID 106129842
4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile
CID 114480410
3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile
CID 102664906
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
3-chloro-4-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]benzonitrile
CID 102663857
2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 64911603
1-cyclopentyl-N-[(2,4-dichlorophenyl)methyl]methanamine
CID 43317354
3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile
CID 114093478
4-fluoro-3-[[(2-methylcyclopentyl)methylamino]methyl]benzonitrile
CID 107418224
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile
CID 102665289
[2-[[(2-chloro-3-fluorophenyl)methylamino]methyl]cyclopentyl]methanol
CID 112652136

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile (CID 102664693) is 3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile is N#Cc1ccc(CNCC2CCCCC2CO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile?
The InChIKey is MOGAJSKYNIBVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c17-16-7-12(8-18)5-6-14(16)10-19-9-13-3-1-2-4-15(13)11-20/h5-7,13,15,19-20H,1-4,9-11H2.
What are the key properties of 3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile?
3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile has a molecular weight of 292.81 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 102664693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).