4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile

C15H21N3 — CID 106642777

IUPAC4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
SMILESCc1ccc(C#N)c(N(C)CC2CCCNC2)c1
InChIInChI=1S/C15H21N3/c1-12-5-6-14(9-16)15(8-12)18(2)11-13-4-3-7-17-10-13/h5-6,8,13,17H,3-4,7,10-11H2,1-2H3
InChIKeyHCVLYXWBHDUCBW-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.30
Rot. Bonds3

About 4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile

4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile (PubChem CID 106642777) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
PubChem CID106642777
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
SMILESCc1ccc(C#N)c(N(C)CC2CCCNC2)c1
InChIInChI=1S/C15H21N3/c1-12-5-6-14(9-16)15(8-12)18(2)11-13-4-3-7-17-10-13/h5-6,8,13,17H,3-4,7,10-11H2,1-2H3
InChIKeyHCVLYXWBHDUCBW-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile
CID 63512288
5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642648
3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile
CID 106642785
5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 106642633
3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642871
4-methyl-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzonitrile
CID 63864723
5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile
CID 106644235
N,5-dimethyl-N-(piperidin-3-ylmethyl)pyrimidin-2-amine
CID 106642612
N,N,4-trimethyl-2-(piperidin-3-ylmethyl)aniline
CID 117336984
2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile
CID 114017453
4-acetyl-2-[cyclopentylmethyl(methyl)amino]benzonitrile
CID 133457008
5-bromo-2-fluoro-N-methyl-N-(piperidin-3-ylmethyl)aniline
CID 115209597

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile?
The IUPAC name of 4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile (CID 106642777) is 4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile?
The canonical SMILES for 4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile is Cc1ccc(C#N)c(N(C)CC2CCCNC2)c1.
What is the InChIKey of 4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile?
The InChIKey is HCVLYXWBHDUCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-12-5-6-14(9-16)15(8-12)18(2)11-13-4-3-7-17-10-13/h5-6,8,13,17H,3-4,7,10-11H2,1-2H3.
What are the key properties of 4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile?
4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 106642777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).