3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile

C15H21N3 — CID 63991730

IUPAC3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile
SMILESCC1CN(C(C)c2cccc(C#N)c2)CC(C)N1
InChIInChI=1S/C15H21N3/c1-11-9-18(10-12(2)17-11)13(3)15-6-4-5-14(7-15)8-16/h4-7,11-13,17H,9-10H2,1-3H3
InChIKeyYVAVAMBHVAHBLE-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.30
Rot. Bonds2

About 3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile

3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile (PubChem CID 63991730) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile
PubChem CID63991730
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile
SMILESCC1CN(C(C)c2cccc(C#N)c2)CC(C)N1
InChIInChI=1S/C15H21N3/c1-11-9-18(10-12(2)17-11)13(3)15-6-4-5-14(7-15)8-16/h4-7,11-13,17H,9-10H2,1-3H3
InChIKeyYVAVAMBHVAHBLE-UHFFFAOYSA-N
XLogP2.30
TPSA39.06 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 ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-aminopiperidin-1-yl)ethyl]benzonitrile
CID 63990737
3-[1-(3-aminopiperidin-1-yl)ethyl]benzonitrile
CID 63991329
3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63873096
3-[1-(2,5-diethylpiperazin-1-yl)ethyl]benzonitrile
CID 64978138
3-[(1R)-1-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]ethyl]benzonitrile
CID 124740540
3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile
CID 66207915
3-[1-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]ethyl]benzonitrile
CID 61207369
N-(3-cyanophenyl)-3,5-dimethylpiperazine-1-carboxamide
CID 63872709
3-methyl-1-(1-phenylethyl)piperazine;hydrochloride
CID 119924296
3-[(1S)-1-phenylethyl]benzonitrile
CID 118361851
3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
CID 171287624
3-methyl-1-(1-phenylethyl)-1,4-diazepane
CID 64944864

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile?
The IUPAC name of 3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile (CID 63991730) is 3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile?
The canonical SMILES for 3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile is CC1CN(C(C)c2cccc(C#N)c2)CC(C)N1.
What is the InChIKey of 3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile?
The InChIKey is YVAVAMBHVAHBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-11-9-18(10-12(2)17-11)13(3)15-6-4-5-14(7-15)8-16/h4-7,11-13,17H,9-10H2,1-3H3.
What are the key properties of 3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile?
3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile is sourced from PubChem (CID 63991730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).