3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile

C15H21N3 — CID 54933899

IUPAC3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile
SMILESCc1cc(C#N)ccc1N1CCN(C(C)C)CC1
InChIInChI=1S/C15H21N3/c1-12(2)17-6-8-18(9-7-17)15-5-4-14(11-16)10-13(15)3/h4-5,10,12H,6-9H2,1-3H3
InChIKeyBNVXMZNOIVRSFI-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.40
Rot. Bonds2

About 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile

3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile (PubChem CID 54933899) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile
PubChem CID54933899
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile
SMILESCc1cc(C#N)ccc1N1CCN(C(C)C)CC1
InChIInChI=1S/C15H21N3/c1-12(2)17-6-8-18(9-7-17)15-5-4-14(11-16)10-13(15)3/h4-5,10,12H,6-9H2,1-3H3
InChIKeyBNVXMZNOIVRSFI-UHFFFAOYSA-N
XLogP2.40
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile?
The IUPAC name of 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile (CID 54933899) is 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile is Cc1cc(C#N)ccc1N1CCN(C(C)C)CC1.
What is the InChIKey of 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile?
The InChIKey is BNVXMZNOIVRSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-12(2)17-6-8-18(9-7-17)15-5-4-14(11-16)10-13(15)3/h4-5,10,12H,6-9H2,1-3H3.
What are the key properties of 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile?
3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 54933899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).