(E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine

C15H19N3 — CID 142874798

IUPAC(E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine
SMILESC/C=c1/nc(C2=CC=CC(C)(C)C=C2)[nH]/c1=C/N
InChIInChI=1S/C15H19N3/c1-4-12-13(10-16)18-14(17-12)11-6-5-8-15(2,3)9-7-11/h4-10H,16H2,1-3H3,(H,17,18)/b12-4+,13-10+
InChIKeyLULCEEBGHURMAV-OXVKQUEPSA-N
MW241.34 g/mol
LogP1.44
Rot. Bonds1

About (E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine

(E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine (PubChem CID 142874798) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is (E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine.

Molecular Properties

Compound Name(E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine
PubChem CID142874798
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name(E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine
SMILESC/C=c1/nc(C2=CC=CC(C)(C)C=C2)[nH]/c1=C/N
InChIInChI=1S/C15H19N3/c1-4-12-13(10-16)18-14(17-12)11-6-5-8-15(2,3)9-7-11/h4-10H,16H2,1-3H3,(H,17,18)/b12-4+,13-10+
InChIKeyLULCEEBGHURMAV-OXVKQUEPSA-N
XLogP1.44
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine?
The IUPAC name of (E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine (CID 142874798) is (E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine.
What is the SMILES notation for (E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine?
The canonical SMILES for (E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine is C/C=c1/nc(C2=CC=CC(C)(C)C=C2)[nH]/c1=C/N.
What is the InChIKey of (E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine?
The InChIKey is LULCEEBGHURMAV-OXVKQUEPSA-N. The full InChI is InChI=1S/C15H19N3/c1-4-12-13(10-16)18-14(17-12)11-6-5-8-15(2,3)9-7-11/h4-10H,16H2,1-3H3,(H,17,18)/b12-4+,13-10+.
What are the key properties of (E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine?
(E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine has a molecular weight of 241.34 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine is sourced from PubChem (CID 142874798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).