2-(hydroxymethyl)-3-(2-methylimidazol-1-yl)-3-phenylpropanal

C14H16N2O2 — CID 129306742

IUPAC2-(hydroxymethyl)-3-(2-methylimidazol-1-yl)-3-phenylpropanal
SMILESCc1nccn1C(c1ccccc1)C(C=O)CO
InChIInChI=1S/C14H16N2O2/c1-11-15-7-8-16(11)14(13(9-17)10-18)12-5-3-2-4-6-12/h2-9,13-14,18H,10H2,1H3
InChIKeyFTSMORRCSFDWAM-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.59
Rot. Bonds5

About 2-(hydroxymethyl)-3-(2-methylimidazol-1-yl)-3-phenylpropanal

2-(hydroxymethyl)-3-(2-methylimidazol-1-yl)-3-phenylpropanal (PubChem CID 129306742) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-(2-methylimidazol-1-yl)-3-phenylpropanal.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-(2-methylimidazol-1-yl)-3-phenylpropanal
PubChem CID129306742
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-(hydroxymethyl)-3-(2-methylimidazol-1-yl)-3-phenylpropanal
SMILESCc1nccn1C(c1ccccc1)C(C=O)CO
InChIInChI=1S/C14H16N2O2/c1-11-15-7-8-16(11)14(13(9-17)10-18)12-5-3-2-4-6-12/h2-9,13-14,18H,10H2,1H3
InChIKeyFTSMORRCSFDWAM-UHFFFAOYSA-N
XLogP1.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[(1R)-1-phenylethyl]imidazole
CID 76960079
2-methyl-1-(1-phenylbut-3-enyl)imidazole
CID 20595483
3-(2-methylimidazol-1-yl)-3-phenylpropan-1-amine
CID 62780394
(NZ)-N-[(2R)-2-(2-methylimidazol-1-yl)-1,2-diphenylethylidene]hydroxylamine
CID 92527041
4-hydroxy-2-(hydroxymethyl)-3-phenylbutanal
CID 10899506
3-methyl-2-(2-methylimidazol-1-yl)-1-phenylbutan-1-amine
CID 16784760
phenyl N-[4-[1-(2-methylimidazol-1-yl)ethyl]phenyl]carbamate
CID 171801207
phenyl N-[4-[(1R)-1-(2-methylimidazol-1-yl)ethyl]phenyl]carbamate
CID 171801428
2-[di(propan-2-yl)amino]-2-(2-methylimidazol-1-yl)acetaldehyde
CID 91233035
2-[1-(1-phenylethyl)imidazol-2-yl]sulfanylethanamine
CID 19861385
4-(2-methylimidazol-1-yl)pentanoic acid
CID 62214885
3-benzyl-2-[2-methyl-1-(2-methylimidazol-1-yl)propyl]quinazolin-4-one
CID 21097005

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-(2-methylimidazol-1-yl)-3-phenylpropanal?
The IUPAC name of 2-(hydroxymethyl)-3-(2-methylimidazol-1-yl)-3-phenylpropanal (CID 129306742) is 2-(hydroxymethyl)-3-(2-methylimidazol-1-yl)-3-phenylpropanal.
What is the SMILES notation for 2-(hydroxymethyl)-3-(2-methylimidazol-1-yl)-3-phenylpropanal?
The canonical SMILES for 2-(hydroxymethyl)-3-(2-methylimidazol-1-yl)-3-phenylpropanal is Cc1nccn1C(c1ccccc1)C(C=O)CO.
What is the InChIKey of 2-(hydroxymethyl)-3-(2-methylimidazol-1-yl)-3-phenylpropanal?
The InChIKey is FTSMORRCSFDWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-11-15-7-8-16(11)14(13(9-17)10-18)12-5-3-2-4-6-12/h2-9,13-14,18H,10H2,1H3.
What are the key properties of 2-(hydroxymethyl)-3-(2-methylimidazol-1-yl)-3-phenylpropanal?
2-(hydroxymethyl)-3-(2-methylimidazol-1-yl)-3-phenylpropanal has a molecular weight of 244.29 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-(2-methylimidazol-1-yl)-3-phenylpropanal is sourced from PubChem (CID 129306742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).