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

C15H21N3 — CID 107106742

IUPAC3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCC1CCCN(C)C1
InChIInChI=1S/C15H21N3/c1-12-5-3-7-14(9-16)15(12)17-10-13-6-4-8-18(2)11-13/h3,5,7,13,17H,4,6,8,10-11H2,1-2H3
InChIKeyUYRQZBOPWXRKCG-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.62
Rot. Bonds3

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

3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile (PubChem CID 107106742) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
PubChem CID107106742
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCC1CCCN(C)C1
InChIInChI=1S/C15H21N3/c1-12-5-3-7-14(9-16)15(12)17-10-13-6-4-8-18(2)11-13/h3,5,7,13,17H,4,6,8,10-11H2,1-2H3
InChIKeyUYRQZBOPWXRKCG-UHFFFAOYSA-N
XLogP2.62
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
CID 107111087
3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 107106883
2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 81273459
2,3-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62655606
4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 62655811
2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 113295642
2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile
CID 107111117
3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile
CID 107107037
N-[(1-methylpiperidin-3-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-amine
CID 62655412
3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile
CID 107106941
3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 107111505
2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid
CID 107106136

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
The IUPAC name of 3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile (CID 107106742) is 3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
The canonical SMILES for 3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile is Cc1cccc(C#N)c1NCC1CCCN(C)C1.
What is the InChIKey of 3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
The InChIKey is UYRQZBOPWXRKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-12-5-3-7-14(9-16)15(12)17-10-13-6-4-8-18(2)11-13/h3,5,7,13,17H,4,6,8,10-11H2,1-2H3.
What are the key properties of 3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 107106742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).