3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine

C17H23N3O — CID 54848934

IUPAC3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine
SMILESC=C(C)COc1cccc(CNCCCn2ccnc2)c1
InChIInChI=1S/C17H23N3O/c1-15(2)13-21-17-6-3-5-16(11-17)12-18-7-4-9-20-10-8-19-14-20/h3,5-6,8,10-11,14,18H,1,4,7,9,12-13H2,2H3
InChIKeyNWLGLIHHJXMXPI-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.02
Rot. Bonds9

About 3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine

3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine (PubChem CID 54848934) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine
PubChem CID54848934
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine
SMILESC=C(C)COc1cccc(CNCCCn2ccnc2)c1
InChIInChI=1S/C17H23N3O/c1-15(2)13-21-17-6-3-5-16(11-17)12-18-7-4-9-20-10-8-19-14-20/h3,5-6,8,10-11,14,18H,1,4,7,9,12-13H2,2H3
InChIKeyNWLGLIHHJXMXPI-UHFFFAOYSA-N
XLogP3.02
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155517
3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine
CID 54848865
3-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17155515
3-imidazol-1-yl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17156523
N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494562
2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 60657937
N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine
CID 54849949
N-[(3,5-dimethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 28832043
N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61070174
2-imidazol-1-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 103643790
2-ethoxy-4-[(3-imidazol-1-ylpropylamino)methyl]phenol
CID 28832019
3-imidazol-1-yl-N-(pyridin-4-ylmethyl)propan-1-amine
CID 15943325

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of 3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine (CID 54848934) is 3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine is C=C(C)COc1cccc(CNCCCn2ccnc2)c1.
What is the InChIKey of 3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine?
The InChIKey is NWLGLIHHJXMXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-15(2)13-21-17-6-3-5-16(11-17)12-18-7-4-9-20-10-8-19-14-20/h3,5-6,8,10-11,14,18H,1,4,7,9,12-13H2,2H3.
What are the key properties of 3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine?
3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine has a molecular weight of 285.39 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 54848934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).