4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline

C12H15N3O — CID 43087956

IUPAC4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2nccn2C)cc1
InChIInChI=1S/C12H15N3O/c1-15-8-7-13-12(15)9-14-10-3-5-11(16-2)6-4-10/h3-8,14H,9H2,1-2H3
InChIKeyPVPRECMYYMEZEW-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.04
Rot. Bonds4

About 4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline

4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline (PubChem CID 43087956) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline
PubChem CID43087956
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2nccn2C)cc1
InChIInChI=1S/C12H15N3O/c1-15-8-7-13-12(15)9-14-10-3-5-11(16-2)6-4-10/h3-8,14H,9H2,1-2H3
InChIKeyPVPRECMYYMEZEW-UHFFFAOYSA-N
XLogP2.04
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43087975
4-[(1-methylimidazol-2-yl)methylamino]phenol
CID 62351704
3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 113256882
2-(4-methoxyphenoxy)-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 60697211
3-ethoxy-4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 62358267
1-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]ethenol
CID 143391179
2-methyl-N-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanamide
CID 60690893
N-[(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylaniline
CID 60685164
2,2,2-trifluoro-1-(4-methoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 75484161
4-(4-methoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]butan-2-amine
CID 63002181
N-[(1-methylimidazol-2-yl)methyl]thiophen-3-amine
CID 66350553
6-methoxy-2-N-[(1-methylimidazol-2-yl)methyl]pyridine-2,3-diamine
CID 115320795

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline?
The IUPAC name of 4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline (CID 43087956) is 4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline?
The canonical SMILES for 4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline is COc1ccc(NCc2nccn2C)cc1.
What is the InChIKey of 4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline?
The InChIKey is PVPRECMYYMEZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-15-8-7-13-12(15)9-14-10-3-5-11(16-2)6-4-10/h3-8,14H,9H2,1-2H3.
What are the key properties of 4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline?
4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline has a molecular weight of 217.27 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 43087956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).