N-tert-butyl-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine

C20H21NO — CID 71659312

IUPACN-tert-butyl-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine
SMILESCOc1ccc(C#C/C(=N\C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C20H21NO/c1-20(2,3)21-19(17-8-6-5-7-9-17)15-12-16-10-13-18(22-4)14-11-16/h5-11,13-14H,1-4H3/b21-19+
InChIKeyXDEHYPDRFJPVOZ-XUTLUUPISA-N
MW291.39 g/mol
LogP4.33
Rot. Bonds2

About N-tert-butyl-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine

N-tert-butyl-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine (PubChem CID 71659312) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is N-tert-butyl-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine.

Molecular Properties

Compound NameN-tert-butyl-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine
PubChem CID71659312
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC NameN-tert-butyl-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine
SMILESCOc1ccc(C#C/C(=N\C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C20H21NO/c1-20(2,3)21-19(17-8-6-5-7-9-17)15-12-16-10-13-18(22-4)14-11-16/h5-11,13-14H,1-4H3/b21-19+
InChIKeyXDEHYPDRFJPVOZ-XUTLUUPISA-N
XLogP4.33
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-tert-butyl-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine 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

N-tert-butyl-1-(4-methoxyphenyl)-3-phenylprop-2-yn-1-imine
CID 71659055
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
1-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-3-phenylprop-2-yn-1-imine
CID 57408596
(Z)-N-[(4-methoxyphenyl)methoxy]-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-imine
CID 71620043
1-methoxy-4-(2-phenylethynoxy)benzene
CID 154395272
1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol
CID 139242349
2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71419198
(Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine
CID 121324132
1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol
CID 132570179
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
1-methoxy-4-(2-methylidene-4-phenylbut-3-ynoxy)benzene
CID 132594546
1-(4-methoxyphenyl)-1,3-diphenylprop-2-yn-1-ol
CID 2931271

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine?
The IUPAC name of N-tert-butyl-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine (CID 71659312) is N-tert-butyl-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine.
What is the SMILES notation for N-tert-butyl-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine?
The canonical SMILES for N-tert-butyl-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine is COc1ccc(C#C/C(=N\C(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of N-tert-butyl-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine?
The InChIKey is XDEHYPDRFJPVOZ-XUTLUUPISA-N. The full InChI is InChI=1S/C20H21NO/c1-20(2,3)21-19(17-8-6-5-7-9-17)15-12-16-10-13-18(22-4)14-11-16/h5-11,13-14H,1-4H3/b21-19+.
What are the key properties of N-tert-butyl-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine?
N-tert-butyl-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine has a molecular weight of 291.39 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine is sourced from PubChem (CID 71659312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).