1-but-3-ynyl-3-methoxybenzene;4,5-dimethyl-1H-imidazole

C16H20N2O — CID 175186188

IUPAC1-but-3-ynyl-3-methoxybenzene;4,5-dimethyl-1H-imidazole
SMILESC#CCCc1cccc(OC)c1.Cc1nc[nH]c1C
InChIInChI=1S/C11H12O.C5H8N2/c1-3-4-6-10-7-5-8-11(9-10)12-2;1-4-5(2)7-3-6-4/h1,5,7-9H,4,6H2,2H3;3H,1-2H3,(H,6,7)
InChIKeyWUZZWDZSMRMECU-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.29
Rot. Bonds3

About 1-but-3-ynyl-3-methoxybenzene;4,5-dimethyl-1H-imidazole

1-but-3-ynyl-3-methoxybenzene;4,5-dimethyl-1H-imidazole (PubChem CID 175186188) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-but-3-ynyl-3-methoxybenzene;4,5-dimethyl-1H-imidazole.

Molecular Properties

Compound Name1-but-3-ynyl-3-methoxybenzene;4,5-dimethyl-1H-imidazole
PubChem CID175186188
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name1-but-3-ynyl-3-methoxybenzene;4,5-dimethyl-1H-imidazole
SMILESC#CCCc1cccc(OC)c1.Cc1nc[nH]c1C
InChIInChI=1S/C11H12O.C5H8N2/c1-3-4-6-10-7-5-8-11(9-10)12-2;1-4-5(2)7-3-6-4/h1,5,7-9H,4,6H2,2H3;3H,1-2H3,(H,6,7)
InChIKeyWUZZWDZSMRMECU-UHFFFAOYSA-N
XLogP3.29
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-but-3-ynyl-3-methoxybenzene;4,5-dimethyl-1H-imidazole 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

1-but-3-ynyl-3-ethoxybenzene
CID 164663959
N-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine
CID 103846287
1-methoxy-3-propylbenzene
CID 14270128
1-(4-chlorobutyl)-3-methoxybenzene
CID 10774359
magnesium;1-methoxy-3-propylbenzene;bromide
CID 14861069
5-bromo-4-[(3-methoxyphenyl)methoxy]-1H-pyrimidin-6-one
CID 114675867
2-[(3-methoxyphenyl)methyl]-1H-pyrrole
CID 12872045
4-methoxy-2-[2-(3-methoxyphenyl)ethyl]-1-methylbenzene
CID 13300063
3-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazole
CID 82076606
N-[2-(3-methoxyphenyl)ethyl]-1H-benzimidazole-4-carboxamide
CID 110700851
1-methoxy-3-(3-propylphenoxy)benzene
CID 153343611
2-(3-methoxyphenyl)ethanimine
CID 23345218

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-3-methoxybenzene;4,5-dimethyl-1H-imidazole?
The IUPAC name of 1-but-3-ynyl-3-methoxybenzene;4,5-dimethyl-1H-imidazole (CID 175186188) is 1-but-3-ynyl-3-methoxybenzene;4,5-dimethyl-1H-imidazole.
What is the SMILES notation for 1-but-3-ynyl-3-methoxybenzene;4,5-dimethyl-1H-imidazole?
The canonical SMILES for 1-but-3-ynyl-3-methoxybenzene;4,5-dimethyl-1H-imidazole is C#CCCc1cccc(OC)c1.Cc1nc[nH]c1C.
What is the InChIKey of 1-but-3-ynyl-3-methoxybenzene;4,5-dimethyl-1H-imidazole?
The InChIKey is WUZZWDZSMRMECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O.C5H8N2/c1-3-4-6-10-7-5-8-11(9-10)12-2;1-4-5(2)7-3-6-4/h1,5,7-9H,4,6H2,2H3;3H,1-2H3,(H,6,7).
What are the key properties of 1-but-3-ynyl-3-methoxybenzene;4,5-dimethyl-1H-imidazole?
1-but-3-ynyl-3-methoxybenzene;4,5-dimethyl-1H-imidazole has a molecular weight of 256.35 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-3-methoxybenzene;4,5-dimethyl-1H-imidazole is sourced from PubChem (CID 175186188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).