2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine

C19H27N — CID 138668494

IUPAC2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine
SMILESC=C(/N=C(\CC)C(C)(C)C)C1=CC=CC(C(=C)C)C=C1
InChIInChI=1S/C19H27N/c1-8-18(19(5,6)7)20-15(4)17-11-9-10-16(12-13-17)14(2)3/h9-13,16H,2,4,8H2,1,3,5-7H3/b20-18+
InChIKeyULXYVVUJIJVNAG-CZIZESTLSA-N
MW269.43 g/mol
LogP5.64
Rot. Bonds4

About 2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine

2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine (PubChem CID 138668494) has the molecular formula C19H27N and a molecular weight of 269.43 g/mol. Its IUPAC name is 2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine.

Molecular Properties

Compound Name2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine
PubChem CID138668494
Molecular FormulaC19H27N
Molecular Weight269.43 g/mol
Exact Mass269.21
IUPAC Name2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine
SMILESC=C(/N=C(\CC)C(C)(C)C)C1=CC=CC(C(=C)C)C=C1
InChIInChI=1S/C19H27N/c1-8-18(19(5,6)7)20-15(4)17-11-9-10-16(12-13-17)14(2)3/h9-13,16H,2,4,8H2,1,3,5-7H3/b20-18+
InChIKeyULXYVVUJIJVNAG-CZIZESTLSA-N
XLogP5.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.43
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine?
The IUPAC name of 2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine (CID 138668494) is 2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine.
What is the SMILES notation for 2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine?
The canonical SMILES for 2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine is C=C(/N=C(\CC)C(C)(C)C)C1=CC=CC(C(=C)C)C=C1.
What is the InChIKey of 2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine?
The InChIKey is ULXYVVUJIJVNAG-CZIZESTLSA-N. The full InChI is InChI=1S/C19H27N/c1-8-18(19(5,6)7)20-15(4)17-11-9-10-16(12-13-17)14(2)3/h9-13,16H,2,4,8H2,1,3,5-7H3/b20-18+.
What are the key properties of 2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine?
2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine has a molecular weight of 269.43 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine is sourced from PubChem (CID 138668494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).