N-(4-pyren-1-ylbutyl)ethanimine

C22H21N — CID 102513984

IUPACN-(4-pyren-1-ylbutyl)ethanimine
SMILESC/C=N/CCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C22H21N/c1-2-23-15-4-3-6-16-9-10-19-12-11-17-7-5-8-18-13-14-20(16)22(19)21(17)18/h2,5,7-14H,3-4,6,15H2,1H3/b23-2+
InChIKeyAWYCFFAXYYZDQE-ZTHPEUCGSA-N
MW299.42 g/mol
LogP6.00
Rot. Bonds5

About N-(4-pyren-1-ylbutyl)ethanimine

N-(4-pyren-1-ylbutyl)ethanimine (PubChem CID 102513984) has the molecular formula C22H21N and a molecular weight of 299.42 g/mol. Its IUPAC name is N-(4-pyren-1-ylbutyl)ethanimine.

Molecular Properties

Compound NameN-(4-pyren-1-ylbutyl)ethanimine
PubChem CID102513984
Molecular FormulaC22H21N
Molecular Weight299.42 g/mol
Exact Mass299.17
IUPAC NameN-(4-pyren-1-ylbutyl)ethanimine
SMILESC/C=N/CCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C22H21N/c1-2-23-15-4-3-6-16-9-10-19-12-11-17-7-5-8-18-13-14-20(16)22(19)21(17)18/h2,5,7-14H,3-4,6,15H2,1H3/b23-2+
InChIKeyAWYCFFAXYYZDQE-ZTHPEUCGSA-N
XLogP6.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.42
LogP ≤ 56.00
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1-hexadecylpyrene
CID 12966317
dimethyl(4-pyren-1-ylbutyl)azanium
CID 169260446
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
trimethyl(5-pyren-1-ylpentyl)azanium
CID 139253214
1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane
CID 132500241
1-(3-isocyanatopropyl)pyrene
CID 10850703
N-prop-2-ynyl-5-pyren-1-ylpentanamide
CID 102019675
4-pyren-1-ylbutanoic acid
CID 158173508
N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566
(Z)-18-pyren-1-yloctadec-9-enoic acid
CID 141412763

Frequently Asked Questions

What is the IUPAC name of N-(4-pyren-1-ylbutyl)ethanimine?
The IUPAC name of N-(4-pyren-1-ylbutyl)ethanimine (CID 102513984) is N-(4-pyren-1-ylbutyl)ethanimine.
What is the SMILES notation for N-(4-pyren-1-ylbutyl)ethanimine?
The canonical SMILES for N-(4-pyren-1-ylbutyl)ethanimine is C/C=N/CCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of N-(4-pyren-1-ylbutyl)ethanimine?
The InChIKey is AWYCFFAXYYZDQE-ZTHPEUCGSA-N. The full InChI is InChI=1S/C22H21N/c1-2-23-15-4-3-6-16-9-10-19-12-11-17-7-5-8-18-13-14-20(16)22(19)21(17)18/h2,5,7-14H,3-4,6,15H2,1H3/b23-2+.
What are the key properties of N-(4-pyren-1-ylbutyl)ethanimine?
N-(4-pyren-1-ylbutyl)ethanimine has a molecular weight of 299.42 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyren-1-ylbutyl)ethanimine is sourced from PubChem (CID 102513984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).