4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline

C12H15N3O — CID 62761547

IUPAC4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline
SMILESCCOc1ccc(NCc2cnc[nH]2)cc1
InChIInChI=1S/C12H15N3O/c1-2-16-12-5-3-10(4-6-12)14-8-11-7-13-9-15-11/h3-7,9,14H,2,8H2,1H3,(H,13,15)
InChIKeyIOYCOEHZNJHHAL-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.42
Rot. Bonds5

About 4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline

4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline (PubChem CID 62761547) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline
PubChem CID62761547
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline
SMILESCCOc1ccc(NCc2cnc[nH]2)cc1
InChIInChI=1S/C12H15N3O/c1-2-16-12-5-3-10(4-6-12)14-8-11-7-13-9-15-11/h3-7,9,14H,2,8H2,1H3,(H,13,15)
InChIKeyIOYCOEHZNJHHAL-UHFFFAOYSA-N
XLogP2.42
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-5-(1H-imidazol-5-ylmethylamino)phenyl]methanol
CID 62763564
N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline
CID 62763159
methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate
CID 62763549
N-(1H-imidazol-5-ylmethyl)-4-pentylaniline
CID 55109450
N-[4-(1H-imidazol-5-ylmethylamino)phenyl]methanesulfonamide
CID 62761582
2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile
CID 62763178
N-(1H-imidazol-5-ylmethyl)-4-nitroaniline
CID 62761933
1-(2-ethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine
CID 63000716
3-N-(1H-imidazol-5-ylmethyl)-5-propoxybenzene-1,3-diamine
CID 80735039
4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline
CID 59728218
ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate
CID 55108831
6-imidazol-1-yl-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine
CID 62762109

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline?
The IUPAC name of 4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline (CID 62761547) is 4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline.
What is the SMILES notation for 4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline?
The canonical SMILES for 4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline is CCOc1ccc(NCc2cnc[nH]2)cc1.
What is the InChIKey of 4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline?
The InChIKey is IOYCOEHZNJHHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-16-12-5-3-10(4-6-12)14-8-11-7-13-9-15-11/h3-7,9,14H,2,8H2,1H3,(H,13,15).
What are the key properties of 4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline?
4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline has a molecular weight of 217.27 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline is sourced from PubChem (CID 62761547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).