4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methoxy-3-methylaniline

C12H17N3O — CID 69271589

IUPAC4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methoxy-3-methylaniline
SMILESCOc1c(N)ccc(CC2=NCCN2)c1C
InChIInChI=1S/C12H17N3O/c1-8-9(7-11-14-5-6-15-11)3-4-10(13)12(8)16-2/h3-4H,5-7,13H2,1-2H3,(H,14,15)
InChIKeyFNMDNJLBJSJFFZ-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.13
Rot. Bonds3

About 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methoxy-3-methylaniline

4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methoxy-3-methylaniline (PubChem CID 69271589) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methoxy-3-methylaniline.

Molecular Properties

Compound Name4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methoxy-3-methylaniline
PubChem CID69271589
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methoxy-3-methylaniline
SMILESCOc1c(N)ccc(CC2=NCCN2)c1C
InChIInChI=1S/C12H17N3O/c1-8-9(7-11-14-5-6-15-11)3-4-10(13)12(8)16-2/h3-4H,5-7,13H2,1-2H3,(H,14,15)
InChIKeyFNMDNJLBJSJFFZ-UHFFFAOYSA-N
XLogP1.13
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methoxy-3-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methoxy-3-methylaniline?
The IUPAC name of 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methoxy-3-methylaniline (CID 69271589) is 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methoxy-3-methylaniline.
What is the SMILES notation for 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methoxy-3-methylaniline?
The canonical SMILES for 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methoxy-3-methylaniline is COc1c(N)ccc(CC2=NCCN2)c1C.
What is the InChIKey of 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methoxy-3-methylaniline?
The InChIKey is FNMDNJLBJSJFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-8-9(7-11-14-5-6-15-11)3-4-10(13)12(8)16-2/h3-4H,5-7,13H2,1-2H3,(H,14,15).
What are the key properties of 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methoxy-3-methylaniline?
4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methoxy-3-methylaniline has a molecular weight of 219.29 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methoxy-3-methylaniline is sourced from PubChem (CID 69271589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).