3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile

C13H16ClN3 — CID 102669366

IUPAC3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile
SMILESC[C@@H]1CN(Cc2ccc(C#N)cc2Cl)CCN1
InChIInChI=1S/C13H16ClN3/c1-10-8-17(5-4-16-10)9-12-3-2-11(7-15)6-13(12)14/h2-3,6,10,16H,4-5,8-9H2,1H3/t10-/m1/s1
InChIKeyKRKBGBQMAUIAEP-SNVBAGLBSA-N
MW249.74 g/mol
LogP2.01
Rot. Bonds2

About 3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile

3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile (PubChem CID 102669366) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile
PubChem CID102669366
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile
SMILESC[C@@H]1CN(Cc2ccc(C#N)cc2Cl)CCN1
InChIInChI=1S/C13H16ClN3/c1-10-8-17(5-4-16-10)9-12-3-2-11(7-15)6-13(12)14/h2-3,6,10,16H,4-5,8-9H2,1H3/t10-/m1/s1
InChIKeyKRKBGBQMAUIAEP-SNVBAGLBSA-N
XLogP2.01
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine
CID 103885703
3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
CID 106669441
3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
CID 102665276
3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile
CID 102665268
3-[(3-methylpiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 65448111
methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate
CID 102669654
(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 96916148
3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 102665555
3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile
CID 102665521
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 103885963
(3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120845594
3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 102669335

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile (CID 102669366) is 3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile is C[C@@H]1CN(Cc2ccc(C#N)cc2Cl)CCN1.
What is the InChIKey of 3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile?
The InChIKey is KRKBGBQMAUIAEP-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-10-8-17(5-4-16-10)9-12-3-2-11(7-15)6-13(12)14/h2-3,6,10,16H,4-5,8-9H2,1H3/t10-/m1/s1.
What are the key properties of 3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile?
3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile has a molecular weight of 249.74 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 102669366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).