3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyaniline

C13H17N3O — CID 61402513

IUPAC3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyaniline
SMILESCCc1nccn1Cc1cc(N)ccc1OC
InChIInChI=1S/C13H17N3O/c1-3-13-15-6-7-16(13)9-10-8-11(14)4-5-12(10)17-2/h4-8H,3,9,14H2,1-2H3
InChIKeyKBKHCIFNBXUZIR-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.08
Rot. Bonds4

About 3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyaniline

3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyaniline (PubChem CID 61402513) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyaniline
PubChem CID61402513
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyaniline
SMILESCCc1nccn1Cc1cc(N)ccc1OC
InChIInChI=1S/C13H17N3O/c1-3-13-15-6-7-16(13)9-10-8-11(14)4-5-12(10)17-2/h4-8H,3,9,14H2,1-2H3
InChIKeyKBKHCIFNBXUZIR-UHFFFAOYSA-N
XLogP2.08
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[(2-methylimidazol-1-yl)methyl]aniline
CID 43134621
methyl 2-amino-3-[3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyphenyl]propanoate
CID 170884510
[1-[(2-methoxy-5-methylphenyl)methyl]imidazol-2-yl]methanamine
CID 62221952
N-[[3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine
CID 62018191
3-[(2-ethylimidazol-1-yl)methyl]pyridin-2-amine
CID 62465807
[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]methanamine;hydrochloride
CID 162423000
1-[(5-amino-2-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one
CID 80579623
1-[4-ethoxy-3-[(2-ethylimidazol-1-yl)methyl]phenyl]ethanone
CID 61404928
N-[[1-[(5-chloro-2-methoxyphenyl)methyl]imidazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62223776
2-[(2-ethylimidazol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79964489
3-[(5-amino-2-methoxyphenyl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 66309802
3-[(5-amino-2-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66308455

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyaniline?
The IUPAC name of 3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyaniline (CID 61402513) is 3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyaniline.
What is the SMILES notation for 3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyaniline?
The canonical SMILES for 3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyaniline is CCc1nccn1Cc1cc(N)ccc1OC.
What is the InChIKey of 3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyaniline?
The InChIKey is KBKHCIFNBXUZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-3-13-15-6-7-16(13)9-10-8-11(14)4-5-12(10)17-2/h4-8H,3,9,14H2,1-2H3.
What are the key properties of 3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyaniline?
3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyaniline has a molecular weight of 231.30 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyaniline is sourced from PubChem (CID 61402513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).