2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate

C15H19N3O2 — CID 80700549

IUPAC2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate
SMILESCc1nccn1CCOC(=O)CCc1cccc(N)c1
InChIInChI=1S/C15H19N3O2/c1-12-17-7-8-18(12)9-10-20-15(19)6-5-13-3-2-4-14(16)11-13/h2-4,7-8,11H,5-6,9-10,16H2,1H3
InChIKeyDREYUHQDCMHJKC-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.95
Rot. Bonds6

About 2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate

2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate (PubChem CID 80700549) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate.

Molecular Properties

Compound Name2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate
PubChem CID80700549
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate
SMILESCc1nccn1CCOC(=O)CCc1cccc(N)c1
InChIInChI=1S/C15H19N3O2/c1-12-17-7-8-18(12)9-10-20-15(19)6-5-13-3-2-4-14(16)11-13/h2-4,7-8,11H,5-6,9-10,16H2,1H3
InChIKeyDREYUHQDCMHJKC-UHFFFAOYSA-N
XLogP1.95
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.95
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

(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
CID 80701078
2-(2-methylimidazol-1-yl)ethyl 2-(2-aminophenoxy)acetate
CID 61493883
3-(3-aminophenyl)-1-(1-methylimidazol-2-yl)propan-1-one
CID 82474092
1-(3-aminophenyl)-5-(1-methylimidazol-2-yl)pentan-3-one
CID 114533349
4-hydroxybutyl 3-(3-aminophenyl)propanoate
CID 80700713
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545
2-(2-methylimidazol-1-yl)ethyl 2-(4-aminopyrazol-1-yl)acetate
CID 54961563
methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate
CID 82558676
2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate
CID 61493365
2-[3-(3-aminophenyl)propanoyloxy]acetic acid
CID 80701511
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
2-(2-methylimidazol-1-yl)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate
CID 61493923

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate?
The IUPAC name of 2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate (CID 80700549) is 2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate.
What is the SMILES notation for 2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate?
The canonical SMILES for 2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate is Cc1nccn1CCOC(=O)CCc1cccc(N)c1.
What is the InChIKey of 2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate?
The InChIKey is DREYUHQDCMHJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-12-17-7-8-18(12)9-10-20-15(19)6-5-13-3-2-4-14(16)11-13/h2-4,7-8,11H,5-6,9-10,16H2,1H3.
What are the key properties of 2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate?
2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate has a molecular weight of 273.34 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate is sourced from PubChem (CID 80700549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).