3-(cyclohepta-2,4,6-trien-1-ylmethyl)-4-methyl-N-[(Z)-prop-1-enyl]pentan-2-imine

C17H25N — CID 134421822

IUPAC3-(cyclohepta-2,4,6-trien-1-ylmethyl)-4-methyl-N-[(Z)-prop-1-enyl]pentan-2-imine
SMILESC/C=C\N=C(/C)C(CC1C=CC=CC=C1)C(C)C
InChIInChI=1S/C17H25N/c1-5-12-18-15(4)17(14(2)3)13-16-10-8-6-7-9-11-16/h5-12,14,16-17H,13H2,1-4H3/b12-5-,18-15+
InChIKeyPPVYNEATEAEOSB-JSIQHARMSA-N
MW243.39 g/mol
LogP4.94
Rot. Bonds5

About 3-(cyclohepta-2,4,6-trien-1-ylmethyl)-4-methyl-N-[(Z)-prop-1-enyl]pentan-2-imine

3-(cyclohepta-2,4,6-trien-1-ylmethyl)-4-methyl-N-[(Z)-prop-1-enyl]pentan-2-imine (PubChem CID 134421822) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 3-(cyclohepta-2,4,6-trien-1-ylmethyl)-4-methyl-N-[(Z)-prop-1-enyl]pentan-2-imine.

Molecular Properties

Compound Name3-(cyclohepta-2,4,6-trien-1-ylmethyl)-4-methyl-N-[(Z)-prop-1-enyl]pentan-2-imine
PubChem CID134421822
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name3-(cyclohepta-2,4,6-trien-1-ylmethyl)-4-methyl-N-[(Z)-prop-1-enyl]pentan-2-imine
SMILESC/C=C\N=C(/C)C(CC1C=CC=CC=C1)C(C)C
InChIInChI=1S/C17H25N/c1-5-12-18-15(4)17(14(2)3)13-16-10-8-6-7-9-11-16/h5-12,14,16-17H,13H2,1-4H3/b12-5-,18-15+
InChIKeyPPVYNEATEAEOSB-JSIQHARMSA-N
XLogP4.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.94
H-Bond Donors ≤ 50
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 3-(cyclohepta-2,4,6-trien-1-ylmethyl)-4-methyl-N-[(Z)-prop-1-enyl]pentan-2-imine?
The IUPAC name of 3-(cyclohepta-2,4,6-trien-1-ylmethyl)-4-methyl-N-[(Z)-prop-1-enyl]pentan-2-imine (CID 134421822) is 3-(cyclohepta-2,4,6-trien-1-ylmethyl)-4-methyl-N-[(Z)-prop-1-enyl]pentan-2-imine.
What is the SMILES notation for 3-(cyclohepta-2,4,6-trien-1-ylmethyl)-4-methyl-N-[(Z)-prop-1-enyl]pentan-2-imine?
The canonical SMILES for 3-(cyclohepta-2,4,6-trien-1-ylmethyl)-4-methyl-N-[(Z)-prop-1-enyl]pentan-2-imine is C/C=C\N=C(/C)C(CC1C=CC=CC=C1)C(C)C.
What is the InChIKey of 3-(cyclohepta-2,4,6-trien-1-ylmethyl)-4-methyl-N-[(Z)-prop-1-enyl]pentan-2-imine?
The InChIKey is PPVYNEATEAEOSB-JSIQHARMSA-N. The full InChI is InChI=1S/C17H25N/c1-5-12-18-15(4)17(14(2)3)13-16-10-8-6-7-9-11-16/h5-12,14,16-17H,13H2,1-4H3/b12-5-,18-15+.
What are the key properties of 3-(cyclohepta-2,4,6-trien-1-ylmethyl)-4-methyl-N-[(Z)-prop-1-enyl]pentan-2-imine?
3-(cyclohepta-2,4,6-trien-1-ylmethyl)-4-methyl-N-[(Z)-prop-1-enyl]pentan-2-imine has a molecular weight of 243.39 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohepta-2,4,6-trien-1-ylmethyl)-4-methyl-N-[(Z)-prop-1-enyl]pentan-2-imine is sourced from PubChem (CID 134421822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).