4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile

C14H18ClN3 — CID 62655811

IUPAC4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
SMILESCN1CCCC(CNc2cc(Cl)ccc2C#N)C1
InChIInChI=1S/C14H18ClN3/c1-18-6-2-3-11(10-18)9-17-14-7-13(15)5-4-12(14)8-16/h4-5,7,11,17H,2-3,6,9-10H2,1H3
InChIKeyXVHOSZIEDCTCMR-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.97
Rot. Bonds3

About 4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile

4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile (PubChem CID 62655811) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
PubChem CID62655811
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
SMILESCN1CCCC(CNc2cc(Cl)ccc2C#N)C1
InChIInChI=1S/C14H18ClN3/c1-18-6-2-3-11(10-18)9-17-14-7-13(15)5-4-12(14)8-16/h4-5,7,11,17H,2-3,6,9-10H2,1H3
InChIKeyXVHOSZIEDCTCMR-UHFFFAOYSA-N
XLogP2.97
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline
CID 62656010
4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile
CID 63082092
4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 63511847
2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 113295642
2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 81273459
4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile
CID 81039334
4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile
CID 103269778
3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile
CID 104713599
3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 107106742
4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile
CID 114901692
5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62654177
2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile
CID 138006447

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile (CID 62655811) is 4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile is CN1CCCC(CNc2cc(Cl)ccc2C#N)C1.
What is the InChIKey of 4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
The InChIKey is XVHOSZIEDCTCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-18-6-2-3-11(10-18)9-17-14-7-13(15)5-4-12(14)8-16/h4-5,7,11,17H,2-3,6,9-10H2,1H3.
What are the key properties of 4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile has a molecular weight of 263.77 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 62655811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).