(E)-4-(2-ethyl-3,3-dimethyl-3a,7a-dihydroinden-1-yl)-3-methylbut-3-en-2-imine

C18H25N — CID 146294853

IUPAC(E)-4-(2-ethyl-3,3-dimethyl-3a,7a-dihydroinden-1-yl)-3-methylbut-3-en-2-imine
SMILES[H]/N=C(C)/C(C)=C/C1=C(CC)C(C)(C)C2C=CC=CC12
InChIInChI=1S/C18H25N/c1-6-16-15(11-12(2)13(3)19)14-9-7-8-10-17(14)18(16,4)5/h7-11,14,17,19H,6H2,1-5H3/b12-11+,19-13+
InChIKeyHYCFHZCHMRTYPR-DUPDGBOPSA-N
MW255.41 g/mol
LogP5.08
Rot. Bonds3

About (E)-4-(2-ethyl-3,3-dimethyl-3a,7a-dihydroinden-1-yl)-3-methylbut-3-en-2-imine

(E)-4-(2-ethyl-3,3-dimethyl-3a,7a-dihydroinden-1-yl)-3-methylbut-3-en-2-imine (PubChem CID 146294853) has the molecular formula C18H25N and a molecular weight of 255.41 g/mol. Its IUPAC name is (E)-4-(2-ethyl-3,3-dimethyl-3a,7a-dihydroinden-1-yl)-3-methylbut-3-en-2-imine.

Molecular Properties

Compound Name(E)-4-(2-ethyl-3,3-dimethyl-3a,7a-dihydroinden-1-yl)-3-methylbut-3-en-2-imine
PubChem CID146294853
Molecular FormulaC18H25N
Molecular Weight255.41 g/mol
Exact Mass255.20
IUPAC Name(E)-4-(2-ethyl-3,3-dimethyl-3a,7a-dihydroinden-1-yl)-3-methylbut-3-en-2-imine
SMILES[H]/N=C(C)/C(C)=C/C1=C(CC)C(C)(C)C2C=CC=CC12
InChIInChI=1S/C18H25N/c1-6-16-15(11-12(2)13(3)19)14-9-7-8-10-17(14)18(16,4)5/h7-11,14,17,19H,6H2,1-5H3/b12-11+,19-13+
InChIKeyHYCFHZCHMRTYPR-DUPDGBOPSA-N
XLogP5.08
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.41
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-ethyl-3,3-dimethyl-3a,7a-dihydroinden-1-yl)-3-methylbut-3-en-2-imine?
The IUPAC name of (E)-4-(2-ethyl-3,3-dimethyl-3a,7a-dihydroinden-1-yl)-3-methylbut-3-en-2-imine (CID 146294853) is (E)-4-(2-ethyl-3,3-dimethyl-3a,7a-dihydroinden-1-yl)-3-methylbut-3-en-2-imine.
What is the SMILES notation for (E)-4-(2-ethyl-3,3-dimethyl-3a,7a-dihydroinden-1-yl)-3-methylbut-3-en-2-imine?
The canonical SMILES for (E)-4-(2-ethyl-3,3-dimethyl-3a,7a-dihydroinden-1-yl)-3-methylbut-3-en-2-imine is [H]/N=C(C)/C(C)=C/C1=C(CC)C(C)(C)C2C=CC=CC12.
What is the InChIKey of (E)-4-(2-ethyl-3,3-dimethyl-3a,7a-dihydroinden-1-yl)-3-methylbut-3-en-2-imine?
The InChIKey is HYCFHZCHMRTYPR-DUPDGBOPSA-N. The full InChI is InChI=1S/C18H25N/c1-6-16-15(11-12(2)13(3)19)14-9-7-8-10-17(14)18(16,4)5/h7-11,14,17,19H,6H2,1-5H3/b12-11+,19-13+.
What are the key properties of (E)-4-(2-ethyl-3,3-dimethyl-3a,7a-dihydroinden-1-yl)-3-methylbut-3-en-2-imine?
(E)-4-(2-ethyl-3,3-dimethyl-3a,7a-dihydroinden-1-yl)-3-methylbut-3-en-2-imine has a molecular weight of 255.41 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-ethyl-3,3-dimethyl-3a,7a-dihydroinden-1-yl)-3-methylbut-3-en-2-imine is sourced from PubChem (CID 146294853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).