(Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine

C12H13NO2 — CID 121324132

IUPAC(Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine
SMILESCO/N=C(/C)C#Cc1ccc(OC)cc1
InChIInChI=1S/C12H13NO2/c1-10(13-15-3)4-5-11-6-8-12(14-2)9-7-11/h6-9H,1-3H3/b13-10-
InChIKeyCXQFVNKJTULRIC-RAXLEYEMSA-N
MW203.24 g/mol
LogP2.07
Rot. Bonds2

About (Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine

(Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine (PubChem CID 121324132) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine.

Molecular Properties

Compound Name(Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine
PubChem CID121324132
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine
SMILESCO/N=C(/C)C#Cc1ccc(OC)cc1
InChIInChI=1S/C12H13NO2/c1-10(13-15-3)4-5-11-6-8-12(14-2)9-7-11/h6-9H,1-3H3/b13-10-
InChIKeyCXQFVNKJTULRIC-RAXLEYEMSA-N
XLogP2.07
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol
CID 139242349
4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline
CID 102430316
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
5-(4-methoxyphenyl)penta-1,2-dien-4-yn-3-yl-trimethylsilane
CID 102159100
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
4-[2-(4-methoxyphenyl)ethynyl]pyridine
CID 4595253
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
bis[2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]-dimethylsilane
CID 101413036
1-(3-chloroprop-1-ynyl)-4-methoxybenzene
CID 60801100
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013

Frequently Asked Questions

What is the IUPAC name of (Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine?
The IUPAC name of (Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine (CID 121324132) is (Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine.
What is the SMILES notation for (Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine?
The canonical SMILES for (Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine is CO/N=C(/C)C#Cc1ccc(OC)cc1.
What is the InChIKey of (Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine?
The InChIKey is CXQFVNKJTULRIC-RAXLEYEMSA-N. The full InChI is InChI=1S/C12H13NO2/c1-10(13-15-3)4-5-11-6-8-12(14-2)9-7-11/h6-9H,1-3H3/b13-10-.
What are the key properties of (Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine?
(Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine has a molecular weight of 203.24 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine is sourced from PubChem (CID 121324132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).