4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile

C15H21N3 — CID 43400997

IUPAC4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
SMILESCC(C)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C15H21N3/c1-13(2)18-9-7-17(8-10-18)12-15-5-3-14(11-16)4-6-15/h3-6,13H,7-10,12H2,1-2H3
InChIKeyDWAVRPHPOJHALN-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.08
Rot. Bonds3

About 4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile

4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 43400997) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
PubChem CID43400997
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
SMILESCC(C)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C15H21N3/c1-13(2)18-9-7-17(8-10-18)12-15-5-3-14(11-16)4-6-15/h3-6,13H,7-10,12H2,1-2H3
InChIKeyDWAVRPHPOJHALN-UHFFFAOYSA-N
XLogP2.08
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 71988686
4-[[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 94176627
4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile
CID 131976859
4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]tetrazol-1-yl]benzonitrile;dihydrochloride
CID 66654698
4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile
CID 47052709
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
4-[(4-cyanophenyl)methyl]piperazine-1-sulfonamide
CID 47147013
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 43048630
(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-cyclohexyl-N-methylpropanamide
CID 9357237
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 55355629
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 55355595

Frequently Asked Questions

What is the IUPAC name of 4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile (CID 43400997) is 4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile is CC(C)N1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is DWAVRPHPOJHALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-13(2)18-9-7-17(8-10-18)12-15-5-3-14(11-16)4-6-15/h3-6,13H,7-10,12H2,1-2H3.
What are the key properties of 4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile?
4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 43400997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).