4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile

C15H21N3 — CID 79032302

IUPAC4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile
SMILESCC1CC(NCc2ccc(C#N)cc2)CCN1C
InChIInChI=1S/C15H21N3/c1-12-9-15(7-8-18(12)2)17-11-14-5-3-13(10-16)4-6-14/h3-6,12,15,17H,7-9,11H2,1-2H3
InChIKeyARCWPPBLRJARFZ-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.13
Rot. Bonds3

About 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile

4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile (PubChem CID 79032302) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile
PubChem CID79032302
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile
SMILESCC1CC(NCc2ccc(C#N)cc2)CCN1C
InChIInChI=1S/C15H21N3/c1-12-9-15(7-8-18(12)2)17-11-14-5-3-13(10-16)4-6-14/h3-6,12,15,17H,7-9,11H2,1-2H3
InChIKeyARCWPPBLRJARFZ-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile
CID 65070687
4-[[(3-methylcyclopentyl)amino]methyl]benzonitrile
CID 64501741
5-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]furan-2-carbonitrile
CID 115654984
4-[(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)methyl]benzonitrile
CID 60678085
4-[[(1-cyclopropylpiperidin-4-yl)amino]methyl]benzonitrile
CID 43747011
4-[[(3-ethylcyclopentyl)amino]methyl]benzonitrile
CID 64501740
N-[(3-bromophenyl)methyl]-1,2-dimethylpiperidin-4-amine
CID 79032191
4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile
CID 86331368
4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile
CID 79459349
4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile
CID 43747785
1,2-dimethyl-N-[(2-methylphenyl)methyl]piperidin-4-amine
CID 79032126
4-[[[3-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile
CID 112753314

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile (CID 79032302) is 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile is CC1CC(NCc2ccc(C#N)cc2)CCN1C.
What is the InChIKey of 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile?
The InChIKey is ARCWPPBLRJARFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-12-9-15(7-8-18(12)2)17-11-14-5-3-13(10-16)4-6-14/h3-6,12,15,17H,7-9,11H2,1-2H3.
What are the key properties of 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile?
4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 79032302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).