2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine

C13H17N3O — CID 60657937

IUPAC2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CNCCn2ccnc2)c1
InChIInChI=1S/C13H17N3O/c1-17-13-4-2-3-12(9-13)10-14-5-7-16-8-6-15-11-16/h2-4,6,8-9,11,14H,5,7,10H2,1H3
InChIKeyXQSLCDYXTJJNDP-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.68
Rot. Bonds6

About 2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine

2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine (PubChem CID 60657937) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine
PubChem CID60657937
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CNCCn2ccnc2)c1
InChIInChI=1S/C13H17N3O/c1-17-13-4-2-3-12(9-13)10-14-5-7-16-8-6-15-11-16/h2-4,6,8-9,11,14H,5,7,10H2,1H3
InChIKeyXQSLCDYXTJJNDP-UHFFFAOYSA-N
XLogP1.68
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17155515
2-imidazol-1-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 103643790
N-[(3-ethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155517
N-[(3,5-dimethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 28832043
3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine
CID 54848865
N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494562
3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 54848934
N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-2-imidazol-1-ylethanamine
CID 35591627
3-imidazol-1-yl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17156523
2-imidazol-1-yl-N-[(6-methoxy-3-pyridinyl)methyl]ethanamine
CID 114936698
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 61069437
3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide
CID 139020115

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine (CID 60657937) is 2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine is COc1cccc(CNCCn2ccnc2)c1.
What is the InChIKey of 2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine?
The InChIKey is XQSLCDYXTJJNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-17-13-4-2-3-12(9-13)10-14-5-7-16-8-6-15-11-16/h2-4,6,8-9,11,14H,5,7,10H2,1H3.
What are the key properties of 2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine?
2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine has a molecular weight of 231.30 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 60657937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).