3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid

C14H16N2O2 — CID 117362604

IUPAC3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
SMILESCn1ccnc1Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H16N2O2/c1-16-9-8-15-13(16)10-12-4-2-11(3-5-12)6-7-14(17)18/h2-5,8-9H,6-7,10H2,1H3,(H,17,18)
InChIKeyQHYGKDYBYDZJMS-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.03
Rot. Bonds5

About 3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid

3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid (PubChem CID 117362604) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
PubChem CID117362604
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
SMILESCn1ccnc1Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H16N2O2/c1-16-9-8-15-13(16)10-12-4-2-11(3-5-12)6-7-14(17)18/h2-5,8-9H,6-7,10H2,1H3,(H,17,18)
InChIKeyQHYGKDYBYDZJMS-UHFFFAOYSA-N
XLogP2.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one
CID 79737632
1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one
CID 105133851
4-(1-methylimidazol-2-yl)butanoic acid;hydrobromide
CID 175058190
2-[(4-chlorophenyl)methyl]-1-methylimidazole
CID 143713939
3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
CID 117402110
10-(1-methylimidazol-2-yl)decanoic acid
CID 69479217
[4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride
CID 117458507
3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid
CID 82559935
2-[4-[2-(1-methylimidazol-2-yl)ethylsulfonyl]phenyl]acetic acid
CID 114527979
3-[4-(pyridin-2-ylmethyl)phenyl]propanoic acid
CID 19840714
4-amino-5-(1-methylimidazol-2-yl)pentanoic acid
CID 62962598
3-(1-tert-butylimidazol-2-yl)propanoic acid
CID 83879918

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid (CID 117362604) is 3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid is Cn1ccnc1Cc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid?
The InChIKey is QHYGKDYBYDZJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-16-9-8-15-13(16)10-12-4-2-11(3-5-12)6-7-14(17)18/h2-5,8-9H,6-7,10H2,1H3,(H,17,18).
What are the key properties of 3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid?
3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 117362604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).