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

C15H20ClN3 — CID 55173458

IUPAC4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile
SMILESCN1CCC(CN(C)c2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C15H20ClN3/c1-18-7-5-12(6-8-18)11-19(2)15-9-14(16)4-3-13(15)10-17/h3-4,9,12H,5-8,11H2,1-2H3
InChIKeyVTFMABFYOVASKR-UHFFFAOYSA-N
MW277.80 g/mol
LogP2.99
Rot. Bonds3

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

4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile (PubChem CID 55173458) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile
PubChem CID55173458
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile
SMILESCN1CCC(CN(C)c2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C15H20ClN3/c1-18-7-5-12(6-8-18)11-19(2)15-9-14(16)4-3-13(15)10-17/h3-4,9,12H,5-8,11H2,1-2H3
InChIKeyVTFMABFYOVASKR-UHFFFAOYSA-N
XLogP2.99
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile
CID 63273515
4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile
CID 63094075
2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile
CID 63234456
2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile
CID 63274069
5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 114846672
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile
CID 103758489
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]pyridine-4-carbonitrile
CID 114287570
4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile
CID 63094076
2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile
CID 63512288
5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile
CID 115501202
4-chloro-2-[cyclopentyl(methyl)amino]benzonitrile
CID 63093750
4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 63083146

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile?
The IUPAC name of 4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile (CID 55173458) is 4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile is CN1CCC(CN(C)c2cc(Cl)ccc2C#N)CC1.
What is the InChIKey of 4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile?
The InChIKey is VTFMABFYOVASKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-18-7-5-12(6-8-18)11-19(2)15-9-14(16)4-3-13(15)10-17/h3-4,9,12H,5-8,11H2,1-2H3.
What are the key properties of 4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile?
4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile has a molecular weight of 277.80 g/mol, XLogP of 2.99, 3 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)methyl]amino]benzonitrile is sourced from PubChem (CID 55173458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).