2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile

C16H23N3 — CID 60676643

IUPAC2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile
SMILESCC(C)c1ccc(CN2CCN(CC#N)CC2)cc1
InChIInChI=1S/C16H23N3/c1-14(2)16-5-3-15(4-6-16)13-19-11-9-18(8-7-17)10-12-19/h3-6,14H,8-13H2,1-2H3
InChIKeyNRABGCDWUZTUQM-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.45
Rot. Bonds4

About 2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile

2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile (PubChem CID 60676643) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile
PubChem CID60676643
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile
SMILESCC(C)c1ccc(CN2CCN(CC#N)CC2)cc1
InChIInChI=1S/C16H23N3/c1-14(2)16-5-3-15(4-6-16)13-19-11-9-18(8-7-17)10-12-19/h3-6,14H,8-13H2,1-2H3
InChIKeyNRABGCDWUZTUQM-UHFFFAOYSA-N
XLogP2.45
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 55183481
1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197
2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile
CID 122132924
2-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 43252940
3-chloro-6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyridine-2-carbonitrile
CID 56584071
1-(4-methylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 1375687
N-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-amine
CID 60820296
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43396140
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60677001
2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile
CID 51078356
N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide
CID 86825544
1-methylidene-4-[(4-propan-2-ylphenyl)methyl]-1,4-thiazinane 1-oxide
CID 158612110

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile (CID 60676643) is 2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile is CC(C)c1ccc(CN2CCN(CC#N)CC2)cc1.
What is the InChIKey of 2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile?
The InChIKey is NRABGCDWUZTUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-14(2)16-5-3-15(4-6-16)13-19-11-9-18(8-7-17)10-12-19/h3-6,14H,8-13H2,1-2H3.
What are the key properties of 2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile?
2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 60676643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).