2-[4-(2-aminoethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile

C16H23N3 — CID 117024828

IUPAC2-[4-(2-aminoethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile
SMILESCC1(C)CN(c2ccccc2C#N)CCC1CCN
InChIInChI=1S/C16H23N3/c1-16(2)12-19(10-8-14(16)7-9-17)15-6-4-3-5-13(15)11-18/h3-6,14H,7-10,12,17H2,1-2H3
InChIKeyJPKVHNAXCKMFMI-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.76
Rot. Bonds3

About 2-[4-(2-aminoethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile

2-[4-(2-aminoethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile (PubChem CID 117024828) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile
PubChem CID117024828
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-[4-(2-aminoethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile
SMILESCC1(C)CN(c2ccccc2C#N)CCC1CCN
InChIInChI=1S/C16H23N3/c1-16(2)12-19(10-8-14(16)7-9-17)15-6-4-3-5-13(15)11-18/h3-6,14H,7-10,12,17H2,1-2H3
InChIKeyJPKVHNAXCKMFMI-UHFFFAOYSA-N
XLogP2.76
TPSA53.05 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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-Cyanophenyl)piperazine
CID 2735875
2-Mepp
CID 91965
2-(Benzylamino)benzonitrile
CID 324787
4-Anilino-1-benzylpiperidine-4-carbonitrile
CID 70412
1-(2-Cyano-3-fluorophenyl)piperidine-4-carbonitrile
CID 2806148
1-(2-Ethylphenyl)piperazine
CID 2736460
1-(3-Cyanophenyl)piperazine
CID 11480902
1-Benzyl-4-(p-toluidino)piperidine-4-carbonitrile
CID 70417
Stk366646
CID 828001
2-Piperidin-1-yl-benzonitrile
CID 2774355
2-[(1-Benzylpiperidin-4-yl)amino]-6-fluorobenzonitrile
CID 2804378
3-(4-Propylpiperazin-1-yl)benzonitrile
CID 22397822

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile?
The IUPAC name of 2-[4-(2-aminoethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile (CID 117024828) is 2-[4-(2-aminoethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(2-aminoethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(2-aminoethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile is CC1(C)CN(c2ccccc2C#N)CCC1CCN.
What is the InChIKey of 2-[4-(2-aminoethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile?
The InChIKey is JPKVHNAXCKMFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-16(2)12-19(10-8-14(16)7-9-17)15-6-4-3-5-13(15)11-18/h3-6,14H,7-10,12,17H2,1-2H3.
What are the key properties of 2-[4-(2-aminoethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile?
2-[4-(2-aminoethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile is sourced from PubChem (CID 117024828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).