4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile

C14H18ClN3 — CID 63094075

IUPAC4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile
SMILESCN1CCC(N(C)c2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C14H18ClN3/c1-17-7-5-13(6-8-17)18(2)14-9-12(15)4-3-11(14)10-16/h3-4,9,13H,5-8H2,1-2H3
InChIKeyDHXWXYDYCZXCEF-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.74
Rot. Bonds2

About 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile

4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile (PubChem CID 63094075) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile
PubChem CID63094075
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile
SMILESCN1CCC(N(C)c2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C14H18ClN3/c1-17-7-5-13(6-8-17)18(2)14-9-12(15)4-3-11(14)10-16/h3-4,9,13H,5-8H2,1-2H3
InChIKeyDHXWXYDYCZXCEF-UHFFFAOYSA-N
XLogP2.74
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[cyclopentyl(methyl)amino]benzonitrile
CID 63093750
4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile
CID 55173458
4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid
CID 55181948
5-chloro-2-[cyclohexyl(methyl)amino]benzonitrile
CID 55078332
[5-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methanol
CID 114845156
4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile
CID 114901416
5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile
CID 63273515
4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile
CID 63094076
N-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine
CID 114847469
5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile
CID 55078523
N-(2-chlorophenyl)-N,1-dimethylpiperidin-4-amine
CID 110454576
4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile
CID 63509836

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile (CID 63094075) is 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile is CN1CCC(N(C)c2cc(Cl)ccc2C#N)CC1.
What is the InChIKey of 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile?
The InChIKey is DHXWXYDYCZXCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-17-7-5-13(6-8-17)18(2)14-9-12(15)4-3-11(14)10-16/h3-4,9,13H,5-8H2,1-2H3.
What are the key properties of 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile?
4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile has a molecular weight of 263.77 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 63094075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).