5-chloro-2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]benzonitrile

C16H22ClN3O — CID 133337915

IUPAC5-chloro-2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]benzonitrile
SMILESCC1CCN(CC(O)CNc2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C16H22ClN3O/c1-12-4-6-20(7-5-12)11-15(21)10-19-16-3-2-14(17)8-13(16)9-18/h2-3,8,12,15,19,21H,4-7,10-11H2,1H3
InChIKeyDXIDRCNXBCNNHT-UHFFFAOYSA-N
MW307.82 g/mol
LogP2.72
Rot. Bonds5

About 5-chloro-2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]benzonitrile

5-chloro-2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]benzonitrile (PubChem CID 133337915) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 5-chloro-2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]benzonitrile
PubChem CID133337915
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name5-chloro-2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]benzonitrile
SMILESCC1CCN(CC(O)CNc2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C16H22ClN3O/c1-12-4-6-20(7-5-12)11-15(21)10-19-16-3-2-14(17)8-13(16)9-18/h2-3,8,12,15,19,21H,4-7,10-11H2,1H3
InChIKeyDXIDRCNXBCNNHT-UHFFFAOYSA-N
XLogP2.72
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Propanol, 1-(4-chloro-o-toluidino)-3-(isopropylamino)-, dihydrochloride
CID 209588
2-Propanol, 1-(butylamino)-3-(4-chloro-o-toluidino)-
CID 209590
4-Chloro-2-[4-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 72008883
5-Chloro-2-[2-(methoxymethyl)morpholin-4-yl]benzonitrile
CID 72119939
(2S)-1-(2-chloro-6-methylanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 3246123
US10981917, Example 195
CID 135304177
1-(2-Chloro-6-methylanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 24184288
1-(2-Chloro-6-methylanilino)-3-(4-methyl-1-piperazinyl)-2-propanol
CID 411211
5-Chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile
CID 53599526
[5-Chloro-2-(morpholin-4-yl)phenyl]methanamine
CID 62492625
4-Chloro-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylamino]benzonitrile
CID 72130915
3-chloro-2-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 99857793

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]benzonitrile?
The IUPAC name of 5-chloro-2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]benzonitrile (CID 133337915) is 5-chloro-2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]benzonitrile?
The canonical SMILES for 5-chloro-2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]benzonitrile is CC1CCN(CC(O)CNc2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of 5-chloro-2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]benzonitrile?
The InChIKey is DXIDRCNXBCNNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-12-4-6-20(7-5-12)11-15(21)10-19-16-3-2-14(17)8-13(16)9-18/h2-3,8,12,15,19,21H,4-7,10-11H2,1H3.
What are the key properties of 5-chloro-2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]benzonitrile?
5-chloro-2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]benzonitrile has a molecular weight of 307.82 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]benzonitrile is sourced from PubChem (CID 133337915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).