(E)-4-methyl-4-(2-methylbutan-2-yl)-N-(propan-2-ylideneamino)cyclohept-2-en-1-imine

C16H28N2 — CID 123139816

IUPAC(E)-4-methyl-4-(2-methylbutan-2-yl)-N-(propan-2-ylideneamino)cyclohept-2-en-1-imine
SMILESCCC(C)(C)C1(C)C=C/C(=N/N=C(C)C)CCC1
InChIInChI=1S/C16H28N2/c1-7-15(4,5)16(6)11-8-9-14(10-12-16)18-17-13(2)3/h10,12H,7-9,11H2,1-6H3/b18-14+
InChIKeySIDRGVKMAXAMJN-NBVRZTHBSA-N
MW248.41 g/mol
LogP5.01
Rot. Bonds3

About (E)-4-methyl-4-(2-methylbutan-2-yl)-N-(propan-2-ylideneamino)cyclohept-2-en-1-imine

(E)-4-methyl-4-(2-methylbutan-2-yl)-N-(propan-2-ylideneamino)cyclohept-2-en-1-imine (PubChem CID 123139816) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is (E)-4-methyl-4-(2-methylbutan-2-yl)-N-(propan-2-ylideneamino)cyclohept-2-en-1-imine.

Molecular Properties

Compound Name(E)-4-methyl-4-(2-methylbutan-2-yl)-N-(propan-2-ylideneamino)cyclohept-2-en-1-imine
PubChem CID123139816
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name(E)-4-methyl-4-(2-methylbutan-2-yl)-N-(propan-2-ylideneamino)cyclohept-2-en-1-imine
SMILESCCC(C)(C)C1(C)C=C/C(=N/N=C(C)C)CCC1
InChIInChI=1S/C16H28N2/c1-7-15(4,5)16(6)11-8-9-14(10-12-16)18-17-13(2)3/h10,12H,7-9,11H2,1-6H3/b18-14+
InChIKeySIDRGVKMAXAMJN-NBVRZTHBSA-N
XLogP5.01
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-4-(2-methylbutan-2-yl)-N-(propan-2-ylideneamino)cyclohept-2-en-1-imine?
The IUPAC name of (E)-4-methyl-4-(2-methylbutan-2-yl)-N-(propan-2-ylideneamino)cyclohept-2-en-1-imine (CID 123139816) is (E)-4-methyl-4-(2-methylbutan-2-yl)-N-(propan-2-ylideneamino)cyclohept-2-en-1-imine.
What is the SMILES notation for (E)-4-methyl-4-(2-methylbutan-2-yl)-N-(propan-2-ylideneamino)cyclohept-2-en-1-imine?
The canonical SMILES for (E)-4-methyl-4-(2-methylbutan-2-yl)-N-(propan-2-ylideneamino)cyclohept-2-en-1-imine is CCC(C)(C)C1(C)C=C/C(=N/N=C(C)C)CCC1.
What is the InChIKey of (E)-4-methyl-4-(2-methylbutan-2-yl)-N-(propan-2-ylideneamino)cyclohept-2-en-1-imine?
The InChIKey is SIDRGVKMAXAMJN-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H28N2/c1-7-15(4,5)16(6)11-8-9-14(10-12-16)18-17-13(2)3/h10,12H,7-9,11H2,1-6H3/b18-14+.
What are the key properties of (E)-4-methyl-4-(2-methylbutan-2-yl)-N-(propan-2-ylideneamino)cyclohept-2-en-1-imine?
(E)-4-methyl-4-(2-methylbutan-2-yl)-N-(propan-2-ylideneamino)cyclohept-2-en-1-imine has a molecular weight of 248.41 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-4-(2-methylbutan-2-yl)-N-(propan-2-ylideneamino)cyclohept-2-en-1-imine is sourced from PubChem (CID 123139816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).