5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile

C14H19N3 — CID 107931532

IUPAC5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile
SMILESCc1ccc(NCC2CCNCC2)c(C#N)c1
InChIInChI=1S/C14H19N3/c1-11-2-3-14(13(8-11)9-15)17-10-12-4-6-16-7-5-12/h2-3,8,12,16-17H,4-7,10H2,1H3
InChIKeyKOSUGDYSELVFSL-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.28
Rot. Bonds3

About 5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile

5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile (PubChem CID 107931532) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile
PubChem CID107931532
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile
SMILESCc1ccc(NCC2CCNCC2)c(C#N)c1
InChIInChI=1S/C14H19N3/c1-11-2-3-14(13(8-11)9-15)17-10-12-4-6-16-7-5-12/h2-3,8,12,16-17H,4-7,10H2,1H3
InChIKeyKOSUGDYSELVFSL-UHFFFAOYSA-N
XLogP2.28
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile
CID 107931573
2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile
CID 114016803
2-(cyclohexylmethylamino)-4-methylbenzonitrile
CID 62308973
5-methyl-2-(2-piperazin-1-ylethylamino)benzonitrile
CID 114017441
2-(pyrrolidin-3-ylmethylamino)benzonitrile
CID 80563808
4-chloro-2-methyl-N-(piperidin-4-ylmethyl)aniline
CID 79018794
5-amino-2-(cyclopentylmethylamino)benzonitrile
CID 61296175
5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 63511523
3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid
CID 79707293
2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile
CID 107931305
5-tert-butyl-2-methyl-N-(piperidin-4-ylmethyl)aniline
CID 115209791
2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79708090

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile?
The IUPAC name of 5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile (CID 107931532) is 5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile.
What is the SMILES notation for 5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile?
The canonical SMILES for 5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile is Cc1ccc(NCC2CCNCC2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile?
The InChIKey is KOSUGDYSELVFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-11-2-3-14(13(8-11)9-15)17-10-12-4-6-16-7-5-12/h2-3,8,12,16-17H,4-7,10H2,1H3.
What are the key properties of 5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile?
5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile is sourced from PubChem (CID 107931532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).