1-(4-nitrophenyl)-N-[3-(2,4,5-trimethylphenyl)prop-2-ynyl]methanimine

C19H18N2O2 — CID 18915549

IUPAC1-(4-nitrophenyl)-N-[3-(2,4,5-trimethylphenyl)prop-2-ynyl]methanimine
SMILESCc1cc(C)c(C#CC/N=C/c2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C19H18N2O2/c1-14-11-16(3)18(12-15(14)2)5-4-10-20-13-17-6-8-19(9-7-17)21(22)23/h6-9,11-13H,10H2,1-3H3/b20-13+
InChIKeyHHSWBWAZQMZKEN-DEDYPNTBSA-N
MW306.37 g/mol
LogP3.99
Rot. Bonds3

About 1-(4-nitrophenyl)-N-[3-(2,4,5-trimethylphenyl)prop-2-ynyl]methanimine

1-(4-nitrophenyl)-N-[3-(2,4,5-trimethylphenyl)prop-2-ynyl]methanimine (PubChem CID 18915549) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-[3-(2,4,5-trimethylphenyl)prop-2-ynyl]methanimine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-[3-(2,4,5-trimethylphenyl)prop-2-ynyl]methanimine
PubChem CID18915549
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name1-(4-nitrophenyl)-N-[3-(2,4,5-trimethylphenyl)prop-2-ynyl]methanimine
SMILESCc1cc(C)c(C#CC/N=C/c2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C19H18N2O2/c1-14-11-16(3)18(12-15(14)2)5-4-10-20-13-17-6-8-19(9-7-17)21(22)23/h6-9,11-13H,10H2,1-3H3/b20-13+
InChIKeyHHSWBWAZQMZKEN-DEDYPNTBSA-N
XLogP3.99
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hept-2-ynyl-1-(4-nitrophenyl)methanimine
CID 18915555
N-(3-naphthalen-1-ylprop-2-ynyl)-1-(3-nitrophenyl)methanimine
CID 18915631
N-(2,4-dimethylphenyl)-1-(4-nitrophenyl)methanimine
CID 792021
2-[[(4-nitrophenyl)methylideneamino]methyl]phenol
CID 24749899
4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile
CID 622181
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline
CID 110842153
1-(4-nitrophenyl)-N-trimethylsilylmethanimine
CID 71350619
1-(4-chlorophenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 5036579
N-(3-chloro-4-methylphenyl)-1-(4-nitrophenyl)methanimine
CID 690795
1-(4-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 3904507
ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate
CID 170471708

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-[3-(2,4,5-trimethylphenyl)prop-2-ynyl]methanimine?
The IUPAC name of 1-(4-nitrophenyl)-N-[3-(2,4,5-trimethylphenyl)prop-2-ynyl]methanimine (CID 18915549) is 1-(4-nitrophenyl)-N-[3-(2,4,5-trimethylphenyl)prop-2-ynyl]methanimine.
What is the SMILES notation for 1-(4-nitrophenyl)-N-[3-(2,4,5-trimethylphenyl)prop-2-ynyl]methanimine?
The canonical SMILES for 1-(4-nitrophenyl)-N-[3-(2,4,5-trimethylphenyl)prop-2-ynyl]methanimine is Cc1cc(C)c(C#CC/N=C/c2ccc([N+](=O)[O-])cc2)cc1C.
What is the InChIKey of 1-(4-nitrophenyl)-N-[3-(2,4,5-trimethylphenyl)prop-2-ynyl]methanimine?
The InChIKey is HHSWBWAZQMZKEN-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-14-11-16(3)18(12-15(14)2)5-4-10-20-13-17-6-8-19(9-7-17)21(22)23/h6-9,11-13H,10H2,1-3H3/b20-13+.
What are the key properties of 1-(4-nitrophenyl)-N-[3-(2,4,5-trimethylphenyl)prop-2-ynyl]methanimine?
1-(4-nitrophenyl)-N-[3-(2,4,5-trimethylphenyl)prop-2-ynyl]methanimine has a molecular weight of 306.37 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-[3-(2,4,5-trimethylphenyl)prop-2-ynyl]methanimine is sourced from PubChem (CID 18915549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).