3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile

C16H23N3 — CID 28716590

IUPAC3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile
SMILESCC(C)N1CCC(NCc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H23N3/c1-13(2)19-8-6-16(7-9-19)18-12-15-5-3-4-14(10-15)11-17/h3-5,10,13,16,18H,6-9,12H2,1-2H3
InChIKeyKTPDPJLBJZIHPA-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.52
Rot. Bonds4

About 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile

3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile (PubChem CID 28716590) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile
PubChem CID28716590
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile
SMILESCC(C)N1CCC(NCc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H23N3/c1-13(2)19-8-6-16(7-9-19)18-12-15-5-3-4-14(10-15)11-17/h3-5,10,13,16,18H,6-9,12H2,1-2H3
InChIKeyKTPDPJLBJZIHPA-UHFFFAOYSA-N
XLogP2.52
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile
CID 113414372
3-[(spiro[4.5]decan-8-ylamino)methyl]benzonitrile
CID 114817461
3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane
CID 145394544
3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile
CID 56814886
3-[(azepan-4-ylamino)methyl]benzonitrile
CID 103981588
3-[[(4-propan-2-ylmorpholin-2-yl)methylamino]methyl]benzonitrile
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4-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzene-1,2-diol
CID 28716549
3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile
CID 134792406
2-fluoro-4-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenol
CID 103784734
3-[[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile
CID 119124039
3-[[(2,3-dimethylcyclopentyl)amino]methyl]benzonitrile
CID 64908206
N-(1H-indol-5-ylmethyl)-1-propan-2-ylpiperidin-4-amine
CID 102909363

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile (CID 28716590) is 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile is CC(C)N1CCC(NCc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile?
The InChIKey is KTPDPJLBJZIHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-13(2)19-8-6-16(7-9-19)18-12-15-5-3-4-14(10-15)11-17/h3-5,10,13,16,18H,6-9,12H2,1-2H3.
What are the key properties of 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile?
3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 28716590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).