acetylene;(Z)-2-(aminomethyl)-3-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]but-2-enenitrile;ethylcyclohexane

C25H36N2 — CID 144776898

IUPACacetylene;(Z)-2-(aminomethyl)-3-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]but-2-enenitrile;ethylcyclohexane
SMILESC#C.C/C=C\c1ccc(/C(C)=C(\C#N)CN)cc1C.CCC1CCCCC1
InChIInChI=1S/C15H18N2.C8H16.C2H2/c1-4-5-13-6-7-14(8-11(13)2)12(3)15(9-16)10-17;1-2-8-6-4-3-5-7-8;1-2/h4-8H,9,16H2,1-3H3;8H,2-7H2,1H3;1-2H/b5-4-,15-12-;;
InChIKeySFNJPPGVLCGYOO-UREVXEBJSA-N
MW364.58 g/mol
LogP6.51
Rot. Bonds4

About acetylene;(Z)-2-(aminomethyl)-3-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]but-2-enenitrile;ethylcyclohexane

acetylene;(Z)-2-(aminomethyl)-3-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]but-2-enenitrile;ethylcyclohexane (PubChem CID 144776898) has the molecular formula C25H36N2 and a molecular weight of 364.58 g/mol. Its IUPAC name is acetylene;(Z)-2-(aminomethyl)-3-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]but-2-enenitrile;ethylcyclohexane.

Molecular Properties

Compound Nameacetylene;(Z)-2-(aminomethyl)-3-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]but-2-enenitrile;ethylcyclohexane
PubChem CID144776898
Molecular FormulaC25H36N2
Molecular Weight364.58 g/mol
Exact Mass364.29
IUPAC Nameacetylene;(Z)-2-(aminomethyl)-3-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]but-2-enenitrile;ethylcyclohexane
SMILESC#C.C/C=C\c1ccc(/C(C)=C(\C#N)CN)cc1C.CCC1CCCCC1
InChIInChI=1S/C15H18N2.C8H16.C2H2/c1-4-5-13-6-7-14(8-11(13)2)12(3)15(9-16)10-17;1-2-8-6-4-3-5-7-8;1-2/h4-8H,9,16H2,1-3H3;8H,2-7H2,1H3;1-2H/b5-4-,15-12-;;
InChIKeySFNJPPGVLCGYOO-UREVXEBJSA-N
XLogP6.51
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.58
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze acetylene;(Z)-2-(aminomethyl)-3-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]but-2-enenitrile;ethylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetylene;(Z)-2-(aminomethyl)-3-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]but-2-enenitrile;ethylcyclohexane?
The IUPAC name of acetylene;(Z)-2-(aminomethyl)-3-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]but-2-enenitrile;ethylcyclohexane (CID 144776898) is acetylene;(Z)-2-(aminomethyl)-3-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]but-2-enenitrile;ethylcyclohexane.
What is the SMILES notation for acetylene;(Z)-2-(aminomethyl)-3-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]but-2-enenitrile;ethylcyclohexane?
The canonical SMILES for acetylene;(Z)-2-(aminomethyl)-3-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]but-2-enenitrile;ethylcyclohexane is C#C.C/C=C\c1ccc(/C(C)=C(\C#N)CN)cc1C.CCC1CCCCC1.
What is the InChIKey of acetylene;(Z)-2-(aminomethyl)-3-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]but-2-enenitrile;ethylcyclohexane?
The InChIKey is SFNJPPGVLCGYOO-UREVXEBJSA-N. The full InChI is InChI=1S/C15H18N2.C8H16.C2H2/c1-4-5-13-6-7-14(8-11(13)2)12(3)15(9-16)10-17;1-2-8-6-4-3-5-7-8;1-2/h4-8H,9,16H2,1-3H3;8H,2-7H2,1H3;1-2H/b5-4-,15-12-;;.
What are the key properties of acetylene;(Z)-2-(aminomethyl)-3-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]but-2-enenitrile;ethylcyclohexane?
acetylene;(Z)-2-(aminomethyl)-3-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]but-2-enenitrile;ethylcyclohexane has a molecular weight of 364.58 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(Z)-2-(aminomethyl)-3-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]but-2-enenitrile;ethylcyclohexane is sourced from PubChem (CID 144776898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).