N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-(3-methylbutoxy)ethanamine

C17H24FN3O — CID 86855014

IUPACN-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCCNCc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C17H24FN3O/c1-14(2)5-9-22-10-7-19-12-15-3-4-17(16(18)11-15)21-8-6-20-13-21/h3-4,6,8,11,13-14,19H,5,7,9-10,12H2,1-2H3
InChIKeyMOHHOBJKKYICMW-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.16
Rot. Bonds9

About N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-(3-methylbutoxy)ethanamine

N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-(3-methylbutoxy)ethanamine (PubChem CID 86855014) has the molecular formula C17H24FN3O and a molecular weight of 305.40 g/mol. Its IUPAC name is N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-(3-methylbutoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-(3-methylbutoxy)ethanamine
PubChem CID86855014
Molecular FormulaC17H24FN3O
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC NameN-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCCNCc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C17H24FN3O/c1-14(2)5-9-22-10-7-19-12-15-3-4-17(16(18)11-15)21-8-6-20-13-21/h3-4,6,8,11,13-14,19H,5,7,9-10,12H2,1-2H3
InChIKeyMOHHOBJKKYICMW-UHFFFAOYSA-N
XLogP3.16
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.16
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

N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]pyrimidin-2-amine
CID 47406236
4-amino-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]pentanamide;dihydrochloride
CID 120564989
N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine
CID 43220439
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111237647
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-(3-imidazol-1-ylphenyl)ethanamine
CID 166200441
1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111224813
O-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]hydroxylamine
CID 117295563
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 61483916
N-[(5-fluoro-2-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 63070560
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-phenylaniline
CID 166247503
3-ethyl-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-morpholin-4-ylpentan-1-amine
CID 86984388
3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-(4-fluorophenyl)-1-methylurea
CID 166194769

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-(3-methylbutoxy)ethanamine?
The IUPAC name of N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-(3-methylbutoxy)ethanamine (CID 86855014) is N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-(3-methylbutoxy)ethanamine.
What is the SMILES notation for N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-(3-methylbutoxy)ethanamine?
The canonical SMILES for N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-(3-methylbutoxy)ethanamine is CC(C)CCOCCNCc1ccc(-n2ccnc2)c(F)c1.
What is the InChIKey of N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-(3-methylbutoxy)ethanamine?
The InChIKey is MOHHOBJKKYICMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O/c1-14(2)5-9-22-10-7-19-12-15-3-4-17(16(18)11-15)21-8-6-20-13-21/h3-4,6,8,11,13-14,19H,5,7,9-10,12H2,1-2H3.
What are the key properties of N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-(3-methylbutoxy)ethanamine?
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-(3-methylbutoxy)ethanamine has a molecular weight of 305.40 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-(3-methylbutoxy)ethanamine is sourced from PubChem (CID 86855014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).