N-benzyl-1-(2-hex-1-ynylcyclohexen-1-yl)methanimine

C20H25N — CID 86052619

IUPACN-benzyl-1-(2-hex-1-ynylcyclohexen-1-yl)methanimine
SMILESCCCCC#CC1=C(/C=N/Cc2ccccc2)CCCC1
InChIInChI=1S/C20H25N/c1-2-3-4-8-13-19-14-9-10-15-20(19)17-21-16-18-11-6-5-7-12-18/h5-7,11-12,17H,2-4,9-10,14-16H2,1H3/b21-17+
InChIKeyQMFUEHGBUADTMK-HEHNFIMWSA-N
MW279.43 g/mol
LogP5.32
Rot. Bonds5

About N-benzyl-1-(2-hex-1-ynylcyclohexen-1-yl)methanimine

N-benzyl-1-(2-hex-1-ynylcyclohexen-1-yl)methanimine (PubChem CID 86052619) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is N-benzyl-1-(2-hex-1-ynylcyclohexen-1-yl)methanimine.

Molecular Properties

Compound NameN-benzyl-1-(2-hex-1-ynylcyclohexen-1-yl)methanimine
PubChem CID86052619
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC NameN-benzyl-1-(2-hex-1-ynylcyclohexen-1-yl)methanimine
SMILESCCCCC#CC1=C(/C=N/Cc2ccccc2)CCCC1
InChIInChI=1S/C20H25N/c1-2-3-4-8-13-19-14-9-10-15-20(19)17-21-16-18-11-6-5-7-12-18/h5-7,11-12,17H,2-4,9-10,14-16H2,1H3/b21-17+
InChIKeyQMFUEHGBUADTMK-HEHNFIMWSA-N
XLogP5.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.43
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(2-hex-1-ynylcyclohexen-1-yl)methanimine?
The IUPAC name of N-benzyl-1-(2-hex-1-ynylcyclohexen-1-yl)methanimine (CID 86052619) is N-benzyl-1-(2-hex-1-ynylcyclohexen-1-yl)methanimine.
What is the SMILES notation for N-benzyl-1-(2-hex-1-ynylcyclohexen-1-yl)methanimine?
The canonical SMILES for N-benzyl-1-(2-hex-1-ynylcyclohexen-1-yl)methanimine is CCCCC#CC1=C(/C=N/Cc2ccccc2)CCCC1.
What is the InChIKey of N-benzyl-1-(2-hex-1-ynylcyclohexen-1-yl)methanimine?
The InChIKey is QMFUEHGBUADTMK-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H25N/c1-2-3-4-8-13-19-14-9-10-15-20(19)17-21-16-18-11-6-5-7-12-18/h5-7,11-12,17H,2-4,9-10,14-16H2,1H3/b21-17+.
What are the key properties of N-benzyl-1-(2-hex-1-ynylcyclohexen-1-yl)methanimine?
N-benzyl-1-(2-hex-1-ynylcyclohexen-1-yl)methanimine has a molecular weight of 279.43 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2-hex-1-ynylcyclohexen-1-yl)methanimine is sourced from PubChem (CID 86052619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).