N-benzyl-1-(2-hex-1-ynylphenyl)methanimine

C20H21N — CID 86018435

IUPACN-benzyl-1-(2-hex-1-ynylphenyl)methanimine
SMILESCCCCC#Cc1ccccc1/C=N/Cc1ccccc1
InChIInChI=1S/C20H21N/c1-2-3-4-8-13-19-14-9-10-15-20(19)17-21-16-18-11-6-5-7-12-18/h5-7,9-12,14-15,17H,2-4,16H2,1H3/b21-17+
InChIKeyDTRNIHAMGYLEFL-HEHNFIMWSA-N
MW275.40 g/mol
LogP4.85
Rot. Bonds5

About N-benzyl-1-(2-hex-1-ynylphenyl)methanimine

N-benzyl-1-(2-hex-1-ynylphenyl)methanimine (PubChem CID 86018435) has the molecular formula C20H21N and a molecular weight of 275.40 g/mol. Its IUPAC name is N-benzyl-1-(2-hex-1-ynylphenyl)methanimine.

Molecular Properties

Compound NameN-benzyl-1-(2-hex-1-ynylphenyl)methanimine
PubChem CID86018435
Molecular FormulaC20H21N
Molecular Weight275.40 g/mol
Exact Mass275.17
IUPAC NameN-benzyl-1-(2-hex-1-ynylphenyl)methanimine
SMILESCCCCC#Cc1ccccc1/C=N/Cc1ccccc1
InChIInChI=1S/C20H21N/c1-2-3-4-8-13-19-14-9-10-15-20(19)17-21-16-18-11-6-5-7-12-18/h5-7,9-12,14-15,17H,2-4,16H2,1H3/b21-17+
InChIKeyDTRNIHAMGYLEFL-HEHNFIMWSA-N
XLogP4.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 54.85
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-ynylphenyl)methanimine?
The IUPAC name of N-benzyl-1-(2-hex-1-ynylphenyl)methanimine (CID 86018435) is N-benzyl-1-(2-hex-1-ynylphenyl)methanimine.
What is the SMILES notation for N-benzyl-1-(2-hex-1-ynylphenyl)methanimine?
The canonical SMILES for N-benzyl-1-(2-hex-1-ynylphenyl)methanimine is CCCCC#Cc1ccccc1/C=N/Cc1ccccc1.
What is the InChIKey of N-benzyl-1-(2-hex-1-ynylphenyl)methanimine?
The InChIKey is DTRNIHAMGYLEFL-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H21N/c1-2-3-4-8-13-19-14-9-10-15-20(19)17-21-16-18-11-6-5-7-12-18/h5-7,9-12,14-15,17H,2-4,16H2,1H3/b21-17+.
What are the key properties of N-benzyl-1-(2-hex-1-ynylphenyl)methanimine?
N-benzyl-1-(2-hex-1-ynylphenyl)methanimine has a molecular weight of 275.40 g/mol, XLogP of 4.85, 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-ynylphenyl)methanimine is sourced from PubChem (CID 86018435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).