3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile

C13H17ClN2O2 — CID 102665404

IUPAC3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile
SMILESCOCC(O)CN(C)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H17ClN2O2/c1-16(8-12(17)9-18-2)7-11-4-3-10(6-15)5-13(11)14/h3-5,12,17H,7-9H2,1-2H3
InChIKeyVEFCDOITMLTEKK-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.65
Rot. Bonds6

About 3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile

3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile (PubChem CID 102665404) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile
PubChem CID102665404
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile
SMILESCOCC(O)CN(C)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H17ClN2O2/c1-16(8-12(17)9-18-2)7-11-4-3-10(6-15)5-13(11)14/h3-5,12,17H,7-9H2,1-2H3
InChIKeyVEFCDOITMLTEKK-UHFFFAOYSA-N
XLogP1.65
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62016553
2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 103990016
3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile
CID 102665322
3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile
CID 102665214
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]acetamide
CID 102665299
4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile
CID 62030522
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 102665414
4-[[2-hydroxypropyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481157
3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol
CID 115122219
1-[(4-chloro-3-methylphenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 75484188
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 102665377
4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile
CID 107869790

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile (CID 102665404) is 3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile is COCC(O)CN(C)Cc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile?
The InChIKey is VEFCDOITMLTEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-16(8-12(17)9-18-2)7-11-4-3-10(6-15)5-13(11)14/h3-5,12,17H,7-9H2,1-2H3.
What are the key properties of 3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile?
3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile has a molecular weight of 268.74 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile is sourced from PubChem (CID 102665404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).