N-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine

C16H22FN3O — CID 79971964

IUPACN-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1cn(Cc2ccc(OC)c(F)c2)cn1
InChIInChI=1S/C16H22FN3O/c1-3-7-18-8-6-14-11-20(12-19-14)10-13-4-5-16(21-2)15(17)9-13/h4-5,9,11-12,18H,3,6-8,10H2,1-2H3
InChIKeyFNVXGELBGQBRHK-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.62
Rot. Bonds8

About N-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine

N-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine (PubChem CID 79971964) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is N-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
PubChem CID79971964
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC NameN-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1cn(Cc2ccc(OC)c(F)c2)cn1
InChIInChI=1S/C16H22FN3O/c1-3-7-18-8-6-14-11-20(12-19-14)10-13-4-5-16(21-2)15(17)9-13/h4-5,9,11-12,18H,3,6-8,10H2,1-2H3
InChIKeyFNVXGELBGQBRHK-UHFFFAOYSA-N
XLogP2.62
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.62
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

1-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721184
2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]-N-ethylethanamine
CID 103040932
N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
CID 79985027
N-[2-[1-[(1-methylpyrazol-4-yl)methyl]imidazol-4-yl]ethyl]propan-1-amine
CID 79985929
N-[2-[1-[(2,4-dichlorophenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
CID 79986003
N-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720607
2-methoxy-4-[[4-[2-(methylamino)ethyl]imidazol-1-yl]methyl]benzonitrile
CID 106793406
N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719188
2-[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]ethanamine
CID 82930056
N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195380
N-ethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethanamine
CID 79971788
N-[2-[1-(4-methoxybutyl)imidazol-4-yl]ethyl]propan-1-amine
CID 104649119

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine (CID 79971964) is N-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine is CCCNCCc1cn(Cc2ccc(OC)c(F)c2)cn1.
What is the InChIKey of N-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine?
The InChIKey is FNVXGELBGQBRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-3-7-18-8-6-14-11-20(12-19-14)10-13-4-5-16(21-2)15(17)9-13/h4-5,9,11-12,18H,3,6-8,10H2,1-2H3.
What are the key properties of N-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine?
N-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine has a molecular weight of 291.37 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 79971964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).