(2E,3R)-3-cyclopropyl-2-(2,5,6-trimethylidenecyclohept-3-en-1-ylidene)butan-1-imine

C17H21N — CID 163868125

IUPAC(2E,3R)-3-cyclopropyl-2-(2,5,6-trimethylidenecyclohept-3-en-1-ylidene)butan-1-imine
SMILES[H]/N=C/C(=C1\CC(=C)C(=C)C=CC1=C)[C@H](C)C1CC1
InChIInChI=1S/C17H21N/c1-11-5-6-12(2)16(9-13(11)3)17(10-18)14(4)15-7-8-15/h5-6,10,14-15,18H,1-3,7-9H2,4H3/b17-16-,18-10+/t14-/m1/s1
InChIKeyPILGJSJCWTURQF-RVFJWGEKSA-N
MW239.36 g/mol
LogP4.61
Rot. Bonds3

About (2E,3R)-3-cyclopropyl-2-(2,5,6-trimethylidenecyclohept-3-en-1-ylidene)butan-1-imine

(2E,3R)-3-cyclopropyl-2-(2,5,6-trimethylidenecyclohept-3-en-1-ylidene)butan-1-imine (PubChem CID 163868125) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is (2E,3R)-3-cyclopropyl-2-(2,5,6-trimethylidenecyclohept-3-en-1-ylidene)butan-1-imine.

Molecular Properties

Compound Name(2E,3R)-3-cyclopropyl-2-(2,5,6-trimethylidenecyclohept-3-en-1-ylidene)butan-1-imine
PubChem CID163868125
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name(2E,3R)-3-cyclopropyl-2-(2,5,6-trimethylidenecyclohept-3-en-1-ylidene)butan-1-imine
SMILES[H]/N=C/C(=C1\CC(=C)C(=C)C=CC1=C)[C@H](C)C1CC1
InChIInChI=1S/C17H21N/c1-11-5-6-12(2)16(9-13(11)3)17(10-18)14(4)15-7-8-15/h5-6,10,14-15,18H,1-3,7-9H2,4H3/b17-16-,18-10+/t14-/m1/s1
InChIKeyPILGJSJCWTURQF-RVFJWGEKSA-N
XLogP4.61
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 54.61
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 (2E,3R)-3-cyclopropyl-2-(2,5,6-trimethylidenecyclohept-3-en-1-ylidene)butan-1-imine?
The IUPAC name of (2E,3R)-3-cyclopropyl-2-(2,5,6-trimethylidenecyclohept-3-en-1-ylidene)butan-1-imine (CID 163868125) is (2E,3R)-3-cyclopropyl-2-(2,5,6-trimethylidenecyclohept-3-en-1-ylidene)butan-1-imine.
What is the SMILES notation for (2E,3R)-3-cyclopropyl-2-(2,5,6-trimethylidenecyclohept-3-en-1-ylidene)butan-1-imine?
The canonical SMILES for (2E,3R)-3-cyclopropyl-2-(2,5,6-trimethylidenecyclohept-3-en-1-ylidene)butan-1-imine is [H]/N=C/C(=C1\CC(=C)C(=C)C=CC1=C)[C@H](C)C1CC1.
What is the InChIKey of (2E,3R)-3-cyclopropyl-2-(2,5,6-trimethylidenecyclohept-3-en-1-ylidene)butan-1-imine?
The InChIKey is PILGJSJCWTURQF-RVFJWGEKSA-N. The full InChI is InChI=1S/C17H21N/c1-11-5-6-12(2)16(9-13(11)3)17(10-18)14(4)15-7-8-15/h5-6,10,14-15,18H,1-3,7-9H2,4H3/b17-16-,18-10+/t14-/m1/s1.
What are the key properties of (2E,3R)-3-cyclopropyl-2-(2,5,6-trimethylidenecyclohept-3-en-1-ylidene)butan-1-imine?
(2E,3R)-3-cyclopropyl-2-(2,5,6-trimethylidenecyclohept-3-en-1-ylidene)butan-1-imine has a molecular weight of 239.36 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3R)-3-cyclopropyl-2-(2,5,6-trimethylidenecyclohept-3-en-1-ylidene)butan-1-imine is sourced from PubChem (CID 163868125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).