(E)-3-[2-(piperazin-1-ylmethyl)phenyl]prop-2-enenitrile

C14H17N3 — CID 82509981

IUPAC(E)-3-[2-(piperazin-1-ylmethyl)phenyl]prop-2-enenitrile
SMILESN#C/C=C/c1ccccc1CN1CCNCC1
InChIInChI=1S/C14H17N3/c15-7-3-6-13-4-1-2-5-14(13)12-17-10-8-16-9-11-17/h1-6,16H,8-12H2/b6-3+
InChIKeyIMCKGWPUVDMFKU-ZZXKWVIFSA-N
MW227.31 g/mol
LogP1.63
Rot. Bonds3

About (E)-3-[2-(piperazin-1-ylmethyl)phenyl]prop-2-enenitrile

(E)-3-[2-(piperazin-1-ylmethyl)phenyl]prop-2-enenitrile (PubChem CID 82509981) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is (E)-3-[2-(piperazin-1-ylmethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(piperazin-1-ylmethyl)phenyl]prop-2-enenitrile
PubChem CID82509981
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name(E)-3-[2-(piperazin-1-ylmethyl)phenyl]prop-2-enenitrile
SMILESN#C/C=C/c1ccccc1CN1CCNCC1
InChIInChI=1S/C14H17N3/c15-7-3-6-13-4-1-2-5-14(13)12-17-10-8-16-9-11-17/h1-6,16H,8-12H2/b6-3+
InChIKeyIMCKGWPUVDMFKU-ZZXKWVIFSA-N
XLogP1.63
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-ethylphenyl)methyl]piperazine
CID 62415674
1-[[2-(2,2-difluoroethyl)phenyl]methyl]piperazine
CID 84701976
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CID 47000648
1-[(2-bromo-3-methylphenyl)methyl]piperazine
CID 83742586
1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine
CID 117436770
N-methyl-N-[2-(piperazin-1-ylmethyl)phenyl]formamide
CID 82510274
3-[2-(2-cyanoethenyl)phenyl]propanoic acid
CID 169483905
2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile
CID 170024827
azane;1-benzylpiperazine
CID 174866973
[1-[2-(piperazin-1-ylmethyl)phenyl]cyclopropyl]methanol
CID 117111651
2-[2-(piperazin-1-ylmethyl)phenyl]acetohydrazide
CID 115465423
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(piperazin-1-ylmethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(piperazin-1-ylmethyl)phenyl]prop-2-enenitrile (CID 82509981) is (E)-3-[2-(piperazin-1-ylmethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(piperazin-1-ylmethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(piperazin-1-ylmethyl)phenyl]prop-2-enenitrile is N#C/C=C/c1ccccc1CN1CCNCC1.
What is the InChIKey of (E)-3-[2-(piperazin-1-ylmethyl)phenyl]prop-2-enenitrile?
The InChIKey is IMCKGWPUVDMFKU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H17N3/c15-7-3-6-13-4-1-2-5-14(13)12-17-10-8-16-9-11-17/h1-6,16H,8-12H2/b6-3+.
What are the key properties of (E)-3-[2-(piperazin-1-ylmethyl)phenyl]prop-2-enenitrile?
(E)-3-[2-(piperazin-1-ylmethyl)phenyl]prop-2-enenitrile has a molecular weight of 227.31 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(piperazin-1-ylmethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 82509981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).