4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile

C14H19N3 — CID 117021059

IUPAC4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile
SMILESCC1(C)CCC(N)CN1c1ccc(C#N)cc1
InChIInChI=1S/C14H19N3/c1-14(2)8-7-12(16)10-17(14)13-5-3-11(9-15)4-6-13/h3-6,12H,7-8,10,16H2,1-2H3
InChIKeyMPTMEZMNPBLMQX-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.26
Rot. Bonds1

About 4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile

4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile (PubChem CID 117021059) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile
PubChem CID117021059
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile
SMILESCC1(C)CCC(N)CN1c1ccc(C#N)cc1
InChIInChI=1S/C14H19N3/c1-14(2)8-7-12(16)10-17(14)13-5-3-11(9-15)4-6-13/h3-6,12H,7-8,10,16H2,1-2H3
InChIKeyMPTMEZMNPBLMQX-UHFFFAOYSA-N
XLogP2.26
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile
CID 117018906
4-[(3R)-3-aminopiperidin-1-yl]benzonitrile;hydrochloride
CID 166607137
1-(2-chlorophenyl)-6,6-dimethylpiperidin-3-amine
CID 117021020
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 146514101
1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid
CID 117021267
1-(4-chlorophenyl)-6,6-dimethylpiperidin-3-ol
CID 117020860
2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84605130
4-(4-amino-2,8-diazaspiro[4.5]decan-2-yl)benzonitrile;hydrochloride
CID 175219493
cyclohexanamine;4-piperidin-1-ylbenzonitrile
CID 144513309
2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile
CID 117021410
4-(3-cyclopropylazetidin-1-yl)benzonitrile
CID 90001838
2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile
CID 117021420

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile?
The IUPAC name of 4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile (CID 117021059) is 4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile is CC1(C)CCC(N)CN1c1ccc(C#N)cc1.
What is the InChIKey of 4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile?
The InChIKey is MPTMEZMNPBLMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-14(2)8-7-12(16)10-17(14)13-5-3-11(9-15)4-6-13/h3-6,12H,7-8,10,16H2,1-2H3.
What are the key properties of 4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile?
4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 117021059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).