methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate

C14H17N3O2 — CID 82558682

IUPACmethyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1ccnc1Cc1cccc(N)c1
InChIInChI=1S/C14H17N3O2/c1-10(14(18)19-2)17-7-6-16-13(17)9-11-4-3-5-12(15)8-11/h3-8,10H,9,15H2,1-2H3
InChIKeyYZTNLZRGUJWQRX-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.79
Rot. Bonds4

About methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate

methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate (PubChem CID 82558682) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate
PubChem CID82558682
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1ccnc1Cc1cccc(N)c1
InChIInChI=1S/C14H17N3O2/c1-10(14(18)19-2)17-7-6-16-13(17)9-11-4-3-5-12(15)8-11/h3-8,10H,9,15H2,1-2H3
InChIKeyYZTNLZRGUJWQRX-UHFFFAOYSA-N
XLogP1.79
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate
CID 82561110
methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate
CID 82558676
methyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate
CID 82560980
methyl 2-[2-(3-acetamidophenyl)imidazol-1-yl]propanoate
CID 82559442
1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one
CID 116577218
3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline
CID 82558685
2-[2-(3-aminophenyl)imidazol-1-yl]-N-methylpropanamide
CID 54922651
1-(3-aminophenyl)-5-(1-methylimidazol-2-yl)pentan-3-one
CID 114533349
methyl 2-acetamido-3-(3-aminophenyl)propanoate
CID 10827767
methyl 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 55083996
tert-butyl 2-bromoimidazole-1-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;methane;methyl 3-aminobenzoate
CID 159654108
2-[2-(3-phenylpropyl)imidazol-1-yl]propanamide
CID 82558306

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate?
The IUPAC name of methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate (CID 82558682) is methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate is COC(=O)C(C)n1ccnc1Cc1cccc(N)c1.
What is the InChIKey of methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate?
The InChIKey is YZTNLZRGUJWQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10(14(18)19-2)17-7-6-16-13(17)9-11-4-3-5-12(15)8-11/h3-8,10H,9,15H2,1-2H3.
What are the key properties of methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate?
methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate has a molecular weight of 259.31 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate is sourced from PubChem (CID 82558682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).