4-[4-(aminomethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile

C15H21N3 — CID 117024904

IUPAC4-[4-(aminomethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile
SMILESCC1(C)CN(c2ccc(C#N)cc2)CCC1CN
InChIInChI=1S/C15H21N3/c1-15(2)11-18(8-7-13(15)10-17)14-5-3-12(9-16)4-6-14/h3-6,13H,7-8,10-11,17H2,1-2H3
InChIKeyLHBJSVQUGCWPEZ-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.37
Rot. Bonds2

About 4-[4-(aminomethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile

4-[4-(aminomethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile (PubChem CID 117024904) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(aminomethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile
PubChem CID117024904
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-[4-(aminomethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile
SMILESCC1(C)CN(c2ccc(C#N)cc2)CCC1CN
InChIInChI=1S/C15H21N3/c1-15(2)11-18(8-7-13(15)10-17)14-5-3-12(9-16)4-6-14/h3-6,13H,7-8,10-11,17H2,1-2H3
InChIKeyLHBJSVQUGCWPEZ-UHFFFAOYSA-N
XLogP2.37
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-fluorophenyl)-3,3-dimethylpiperidin-4-yl]methanamine
CID 117024877
[1-(4-ethoxyphenyl)-3,3-dimethylpiperidin-4-yl]methanamine
CID 117024891
2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
CID 117024762
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080
[1-(2-chlorophenyl)-3,3-dimethylpiperidin-4-yl]methanamine
CID 117024878
[1-(4-bromophenyl)-3,3-dimethylpiperidin-4-yl]methanol
CID 117024959
2-[4-(2-aminoethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile
CID 117024828
1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-amine
CID 117024391
4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 112698409
2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
CID 117024761
4-(5-azaspiro[2.5]octan-5-yl)benzonitrile
CID 133480870
4-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile
CID 117025382

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(aminomethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile (CID 117024904) is 4-[4-(aminomethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(aminomethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(aminomethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile is CC1(C)CN(c2ccc(C#N)cc2)CCC1CN.
What is the InChIKey of 4-[4-(aminomethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile?
The InChIKey is LHBJSVQUGCWPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-15(2)11-18(8-7-13(15)10-17)14-5-3-12(9-16)4-6-14/h3-6,13H,7-8,10-11,17H2,1-2H3.
What are the key properties of 4-[4-(aminomethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile?
4-[4-(aminomethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile is sourced from PubChem (CID 117024904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).