3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine

C16H19N3O — CID 62350590

IUPAC3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine
SMILESCOc1ccc(Cn2cnc(C)c2C)cc1C#CCN
InChIInChI=1S/C16H19N3O/c1-12-13(2)19(11-18-12)10-14-6-7-16(20-3)15(9-14)5-4-8-17/h6-7,9,11H,8,10,17H2,1-3H3
InChIKeyYFODGAHYHUTHMQ-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.87
Rot. Bonds3

About 3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine

3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine (PubChem CID 62350590) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine
PubChem CID62350590
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine
SMILESCOc1ccc(Cn2cnc(C)c2C)cc1C#CCN
InChIInChI=1S/C16H19N3O/c1-12-13(2)19(11-18-12)10-14-6-7-16(20-3)15(9-14)5-4-8-17/h6-7,9,11H,8,10,17H2,1-3H3
InChIKeyYFODGAHYHUTHMQ-UHFFFAOYSA-N
XLogP1.87
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one
CID 80582104
2-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]pyridazin-3-one
CID 62848738
3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 104603642
[3-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methanamine
CID 62350541
1-[(5-chloro-2-methoxyphenyl)methyl]-4,5-dimethylimidazole
CID 115624836
3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine
CID 54970361
3-[5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxyphenyl]prop-2-yn-1-amine
CID 63691204
5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile
CID 65344339
N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 63009502
4-[(4,5-dimethylimidazol-1-yl)methyl]phenol
CID 116621780
3-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801508
1-[(3-chlorophenyl)methyl]-4,5-dimethylimidazole
CID 115624826

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine (CID 62350590) is 3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine is COc1ccc(Cn2cnc(C)c2C)cc1C#CCN.
What is the InChIKey of 3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine?
The InChIKey is YFODGAHYHUTHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-12-13(2)19(11-18-12)10-14-6-7-16(20-3)15(9-14)5-4-8-17/h6-7,9,11H,8,10,17H2,1-3H3.
What are the key properties of 3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine?
3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine has a molecular weight of 269.35 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 62350590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).