3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-ol

C14H14N2O — CID 54969654

IUPAC3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESCc1nccn1Cc1ccc(C#CCO)cc1
InChIInChI=1S/C14H14N2O/c1-12-15-8-9-16(12)11-14-6-4-13(5-7-14)3-2-10-17/h4-9,17H,10-11H2,1H3
InChIKeyWFQDAGXHANRBNS-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.58
Rot. Bonds2

About 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-ol

3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-ol (PubChem CID 54969654) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
PubChem CID54969654
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESCc1nccn1Cc1ccc(C#CCO)cc1
InChIInChI=1S/C14H14N2O/c1-12-15-8-9-16(12)11-14-6-4-13(5-7-14)3-2-10-17/h4-9,17H,10-11H2,1H3
InChIKeyWFQDAGXHANRBNS-UHFFFAOYSA-N
XLogP1.58
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-methylimidazol-1-yl)methyl]phenyl]methanol
CID 70515805
1-benzyl-2-methylimidazole
CID 158634472
ethane;4-[(2-methylimidazol-1-yl)methyl]benzaldehyde
CID 155737371
disilver;1,4-difluorobenzene;bis(2-methyl-1-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]imidazole);ditetrafluoroborate
CID 139198488
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione
CID 11615992
3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 54974833
N-ethyl-2-[4-[(2-methylimidazol-1-yl)methyl]phenyl]ethanamine
CID 105348559
4-[(2-methylimidazol-1-yl)methyl]-N-propan-2-ylbenzamide
CID 43918417
3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969834
1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrimidin-2-one
CID 54983182
3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpyrimidine-2,4-dione
CID 63799630
3-chloro-4-[(2-methylimidazol-1-yl)methyl]benzonitrile
CID 57314606

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-ol (CID 54969654) is 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-ol is Cc1nccn1Cc1ccc(C#CCO)cc1.
What is the InChIKey of 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is WFQDAGXHANRBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-12-15-8-9-16(12)11-14-6-4-13(5-7-14)3-2-10-17/h4-9,17H,10-11H2,1H3.
What are the key properties of 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 226.28 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54969654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).