N-[(4-methoxyphenyl)methyl]but-2-yn-1-imine

C12H13NO — CID 101448432

IUPACN-[(4-methoxyphenyl)methyl]but-2-yn-1-imine
SMILESCC#C/C=N/Cc1ccc(OC)cc1
InChIInChI=1S/C12H13NO/c1-3-4-9-13-10-11-5-7-12(14-2)8-6-11/h5-9H,10H2,1-2H3/b13-9+
InChIKeyCGRXSXMPCOVXHS-UKTHLTGXSA-N
MW187.24 g/mol
LogP2.29
Rot. Bonds3

About N-[(4-methoxyphenyl)methyl]but-2-yn-1-imine

N-[(4-methoxyphenyl)methyl]but-2-yn-1-imine (PubChem CID 101448432) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]but-2-yn-1-imine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]but-2-yn-1-imine
PubChem CID101448432
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC NameN-[(4-methoxyphenyl)methyl]but-2-yn-1-imine
SMILESCC#C/C=N/Cc1ccc(OC)cc1
InChIInChI=1S/C12H13NO/c1-3-4-9-13-10-11-5-7-12(14-2)8-6-11/h5-9H,10H2,1-2H3/b13-9+
InChIKeyCGRXSXMPCOVXHS-UKTHLTGXSA-N
XLogP2.29
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.29
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'}

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Related Compounds

N'-[(4-methoxyphenyl)methyl]-N-(methylideneamino)methanimidamide
CID 142987862
N-benzyl-2-(4-methoxyphenyl)ethanimine
CID 71336415
(2Z)-N-[(4-methoxyphenyl)methyl]-3-methylpenta-2,4-dien-1-imine
CID 174328933
N-[(4-methoxyphenyl)methyl]-1-[1-[2-(4-phenylphenyl)ethynyl]cyclopropyl]methanimine
CID 135073672
1-methoxy-4-[4-(4-methoxyphenyl)but-2-enyl]benzene
CID 54485845
1-[3-[(4-methoxyphenyl)iminomethyl]phenyl]-N-[(4-methoxyphenyl)methyl]methanimine
CID 160577318
N'-[(4-methoxyphenyl)methyl]prop-2-enimidamide
CID 166085735
3-[(4-fluorophenyl)methylimino]-1-(4-methoxyphenyl)propan-1-one
CID 7119778
2,4-dichloro-6-[(4-methoxyphenyl)methyliminomethyl]phenol
CID 2806894
CID 175604529
CID 175604529
(4-methoxyphenyl)methanol
CID 7738
1-methoxy-4-[(E)-pent-3-enyl]benzene
CID 15169394

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]but-2-yn-1-imine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]but-2-yn-1-imine (CID 101448432) is N-[(4-methoxyphenyl)methyl]but-2-yn-1-imine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]but-2-yn-1-imine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]but-2-yn-1-imine is CC#C/C=N/Cc1ccc(OC)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]but-2-yn-1-imine?
The InChIKey is CGRXSXMPCOVXHS-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H13NO/c1-3-4-9-13-10-11-5-7-12(14-2)8-6-11/h5-9H,10H2,1-2H3/b13-9+.
What are the key properties of N-[(4-methoxyphenyl)methyl]but-2-yn-1-imine?
N-[(4-methoxyphenyl)methyl]but-2-yn-1-imine has a molecular weight of 187.24 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]but-2-yn-1-imine is sourced from PubChem (CID 101448432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).