N-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline

C26H20N2 — CID 172945532

IUPACN-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline
SMILESC=CCN(/N=C/c1ccc2ccc3cccc4ccc1c2c34)c1ccccc1
InChIInChI=1S/C26H20N2/c1-2-17-28(23-9-4-3-5-10-23)27-18-22-14-13-21-12-11-19-7-6-8-20-15-16-24(22)26(21)25(19)20/h2-16,18H,1,17H2/b27-18+
InChIKeyXOZSJOPTOLJAFL-OVVQPSECSA-N
MW360.46 g/mol
LogP6.61
Rot. Bonds5

About N-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline

N-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline (PubChem CID 172945532) has the molecular formula C26H20N2 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline.

Molecular Properties

Compound NameN-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline
PubChem CID172945532
Molecular FormulaC26H20N2
Molecular Weight360.46 g/mol
Exact Mass360.16
IUPAC NameN-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline
SMILESC=CCN(/N=C/c1ccc2ccc3cccc4ccc1c2c34)c1ccccc1
InChIInChI=1S/C26H20N2/c1-2-17-28(23-9-4-3-5-10-23)27-18-22-14-13-21-12-11-19-7-6-8-20-15-16-24(22)26(21)25(19)20/h2-16,18H,1,17H2/b27-18+
InChIKeyXOZSJOPTOLJAFL-OVVQPSECSA-N
XLogP6.61
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline
CID 91527554
(E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine
CID 57458952
N-phenyl-N-(pyren-4-ylmethylideneamino)aniline
CID 59963659
N-(2-phenyltellanylethyl)-1-pyren-1-ylmethanimine
CID 156598635
9-ethenylanthracene;1-ethenylnaphthalene;1-ethenylpyrene;styrene
CID 161490396
(E)-3-pyren-1-ylprop-2-enal
CID 102183724
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153
(2Z)-1,2-diphenyl-2-[(E)-pyren-1-ylmethylidenehydrazinylidene]ethanone
CID 139051846
1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene
CID 132511526
4-(pyren-1-ylmethylideneamino)benzoic acid
CID 102429268
4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol
CID 137021592
1-(diazomethyl)pyrene
CID 161167887

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline?
The IUPAC name of N-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline (CID 172945532) is N-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline.
What is the SMILES notation for N-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline?
The canonical SMILES for N-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline is C=CCN(/N=C/c1ccc2ccc3cccc4ccc1c2c34)c1ccccc1.
What is the InChIKey of N-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline?
The InChIKey is XOZSJOPTOLJAFL-OVVQPSECSA-N. The full InChI is InChI=1S/C26H20N2/c1-2-17-28(23-9-4-3-5-10-23)27-18-22-14-13-21-12-11-19-7-6-8-20-15-16-24(22)26(21)25(19)20/h2-16,18H,1,17H2/b27-18+.
What are the key properties of N-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline?
N-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline has a molecular weight of 360.46 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline is sourced from PubChem (CID 172945532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).