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

C18H28N4 — CID 142874797

IUPAC(E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine;propan-2-amine
SMILESC/C=c1/nc(C2=CC=CC(C)(C)C=C2)[nH]/c1=C/N.CC(C)N
InChIInChI=1S/C15H19N3.C3H9N/c1-4-12-13(10-16)18-14(17-12)11-6-5-8-15(2,3)9-7-11;1-3(2)4/h4-10H,16H2,1-3H3,(H,17,18);3H,4H2,1-2H3/b12-4+,13-10+;
InChIKeyOMXPZROKOOIOQX-WYJHATOCSA-N
MW300.45 g/mol
LogP1.80
Rot. Bonds1

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

(E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine;propan-2-amine (PubChem CID 142874797) has the molecular formula C18H28N4 and a molecular weight of 300.45 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;propan-2-amine.

Molecular Properties

Compound Name(E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine;propan-2-amine
PubChem CID142874797
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name(E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine;propan-2-amine
SMILESC/C=c1/nc(C2=CC=CC(C)(C)C=C2)[nH]/c1=C/N.CC(C)N
InChIInChI=1S/C15H19N3.C3H9N/c1-4-12-13(10-16)18-14(17-12)11-6-5-8-15(2,3)9-7-11;1-3(2)4/h4-10H,16H2,1-3H3,(H,17,18);3H,4H2,1-2H3/b12-4+,13-10+;
InChIKeyOMXPZROKOOIOQX-WYJHATOCSA-N
XLogP1.80
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine
CID 89231364
6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine
CID 90126466
2-(2,5-dimethylhexa-2,4-dien-3-yl)-6-propyl-5,6-dihydro-3H-imidazo[4,5-c]pyridine
CID 130216918
3-(1-aminoethenyl)-6-methylidene-7-methylimino-N-propan-2-yl-1H-azepin-4-amine
CID 136632054
(3Z)-N-ethenyl-5-propan-2-yl-3-prop-2-enylidene-1H-pyrrol-2-imine
CID 137255175
7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine
CID 138711198
(E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide
CID 139469997
ethanamine;ethane;(E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine
CID 142874757
ethane;(E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine;propan-2-amine
CID 142874760
ethane;(5E)-5-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-[(Z)-prop-1-enyl]-1H-imidazol-4-imine
CID 142874761
ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-N-propan-2-yl-6H-cyclohepta[d]pyrimidin-4-amine;molecular hydrogen
CID 142924190
1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine
CID 142941284

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;propan-2-amine?
The IUPAC name of (E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine;propan-2-amine (CID 142874797) is (E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine;propan-2-amine.
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;propan-2-amine?
The canonical SMILES for (E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine;propan-2-amine is C/C=c1/nc(C2=CC=CC(C)(C)C=C2)[nH]/c1=C/N.CC(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;propan-2-amine?
The InChIKey is OMXPZROKOOIOQX-WYJHATOCSA-N. The full InChI is InChI=1S/C15H19N3.C3H9N/c1-4-12-13(10-16)18-14(17-12)11-6-5-8-15(2,3)9-7-11;1-3(2)4/h4-10H,16H2,1-3H3,(H,17,18);3H,4H2,1-2H3/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;propan-2-amine?
(E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine;propan-2-amine has a molecular weight of 300.45 g/mol, XLogP of 1.80, 1 rotatable bonds, 3 hydrogen bond donors, and 3 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;propan-2-amine is sourced from PubChem (CID 142874797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).