3-[[(1,2,5-trimethylpiperidin-4-yl)amino]methyl]benzonitrile

C16H23N3 — CID 54936135

IUPAC3-[[(1,2,5-trimethylpiperidin-4-yl)amino]methyl]benzonitrile
SMILESCC1CN(C)C(C)CC1NCc1cccc(C#N)c1
InChIInChI=1S/C16H23N3/c1-12-11-19(3)13(2)7-16(12)18-10-15-6-4-5-14(8-15)9-17/h4-6,8,12-13,16,18H,7,10-11H2,1-3H3
InChIKeyZVOPWJSXNWXECR-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.38
Rot. Bonds3

About 3-[[(1,2,5-trimethylpiperidin-4-yl)amino]methyl]benzonitrile

3-[[(1,2,5-trimethylpiperidin-4-yl)amino]methyl]benzonitrile (PubChem CID 54936135) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-[[(1,2,5-trimethylpiperidin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(1,2,5-trimethylpiperidin-4-yl)amino]methyl]benzonitrile
PubChem CID54936135
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3-[[(1,2,5-trimethylpiperidin-4-yl)amino]methyl]benzonitrile
SMILESCC1CN(C)C(C)CC1NCc1cccc(C#N)c1
InChIInChI=1S/C16H23N3/c1-12-11-19(3)13(2)7-16(12)18-10-15-6-4-5-14(8-15)9-17/h4-6,8,12-13,16,18H,7,10-11H2,1-3H3
InChIKeyZVOPWJSXNWXECR-UHFFFAOYSA-N
XLogP2.38
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2,3-dimethylcyclopentyl)amino]methyl]benzonitrile
CID 64908206
N-[(4-chlorophenyl)methyl]-1,2,5-trimethylpiperidin-4-amine
CID 43665551
3-[[(2-propylcyclopropyl)amino]methyl]benzonitrile;hydrochloride
CID 115664716
tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate
CID 107238080
3-[[(2-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 55024109
N-(furan-2-ylmethyl)-1,2,5-trimethylpiperidin-4-amine
CID 43665299
3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile
CID 93355798
3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile
CID 51683301
1,2,5-trimethyl-N-(1H-pyrazol-4-ylmethyl)piperidin-4-amine
CID 61000035
3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile
CID 113414372
[3-[(1,2,5-trimethylpiperidin-4-yl)amino]phenyl]methanol
CID 43715216
3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile
CID 43534977

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,2,5-trimethylpiperidin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(1,2,5-trimethylpiperidin-4-yl)amino]methyl]benzonitrile (CID 54936135) is 3-[[(1,2,5-trimethylpiperidin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(1,2,5-trimethylpiperidin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(1,2,5-trimethylpiperidin-4-yl)amino]methyl]benzonitrile is CC1CN(C)C(C)CC1NCc1cccc(C#N)c1.
What is the InChIKey of 3-[[(1,2,5-trimethylpiperidin-4-yl)amino]methyl]benzonitrile?
The InChIKey is ZVOPWJSXNWXECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-12-11-19(3)13(2)7-16(12)18-10-15-6-4-5-14(8-15)9-17/h4-6,8,12-13,16,18H,7,10-11H2,1-3H3.
What are the key properties of 3-[[(1,2,5-trimethylpiperidin-4-yl)amino]methyl]benzonitrile?
3-[[(1,2,5-trimethylpiperidin-4-yl)amino]methyl]benzonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,2,5-trimethylpiperidin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 54936135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).