3-[(6-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pentan-1-imine

C14H19N — CID 123575362

IUPAC3-[(6-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pentan-1-imine
SMILES[H]/N=C/CC(CC)CC1=C=CC=CC(C)=C1
InChIInChI=1S/C14H19N/c1-3-13(8-9-15)11-14-7-5-4-6-12(2)10-14/h4-6,9-10,13,15H,3,8,11H2,1-2H3/b15-9+
InChIKeyNECLQJJJFPUQTB-OQLLNIDSSA-N
MW201.31 g/mol
LogP4.04
Rot. Bonds5

About 3-[(6-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pentan-1-imine

3-[(6-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pentan-1-imine (PubChem CID 123575362) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 3-[(6-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pentan-1-imine.

Molecular Properties

Compound Name3-[(6-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pentan-1-imine
PubChem CID123575362
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name3-[(6-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pentan-1-imine
SMILES[H]/N=C/CC(CC)CC1=C=CC=CC(C)=C1
InChIInChI=1S/C14H19N/c1-3-13(8-9-15)11-14-7-5-4-6-12(2)10-14/h4-6,9-10,13,15H,3,8,11H2,1-2H3/b15-9+
InChIKeyNECLQJJJFPUQTB-OQLLNIDSSA-N
XLogP4.04
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 54.04
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 3-[(6-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pentan-1-imine?
The IUPAC name of 3-[(6-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pentan-1-imine (CID 123575362) is 3-[(6-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pentan-1-imine.
What is the SMILES notation for 3-[(6-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pentan-1-imine?
The canonical SMILES for 3-[(6-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pentan-1-imine is [H]/N=C/CC(CC)CC1=C=CC=CC(C)=C1.
What is the InChIKey of 3-[(6-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pentan-1-imine?
The InChIKey is NECLQJJJFPUQTB-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H19N/c1-3-13(8-9-15)11-14-7-5-4-6-12(2)10-14/h4-6,9-10,13,15H,3,8,11H2,1-2H3/b15-9+.
What are the key properties of 3-[(6-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pentan-1-imine?
3-[(6-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pentan-1-imine has a molecular weight of 201.31 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]pentan-1-imine is sourced from PubChem (CID 123575362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).