N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine

C14H18FN3 — CID 61070174

IUPACN-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
SMILESFc1cccc(CNCCCCn2ccnc2)c1
InChIInChI=1S/C14H18FN3/c15-14-5-3-4-13(10-14)11-16-6-1-2-8-18-9-7-17-12-18/h3-5,7,9-10,12,16H,1-2,6,8,11H2
InChIKeyXUQWQLMWMQEWRW-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.59
Rot. Bonds7

About N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine

N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine (PubChem CID 61070174) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
PubChem CID61070174
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC NameN-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
SMILESFc1cccc(CNCCCCn2ccnc2)c1
InChIInChI=1S/C14H18FN3/c15-14-5-3-4-13(10-14)11-16-6-1-2-8-18-9-7-17-12-18/h3-5,7,9-10,12,16H,1-2,6,8,11H2
InChIKeyXUQWQLMWMQEWRW-UHFFFAOYSA-N
XLogP2.59
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-imidazol-1-yl-N-(naphthalen-2-ylmethyl)butan-1-amine
CID 61071099
N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61069624
N-[(4-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155304
2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile
CID 107880172
3-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17155515
N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 81003217
N-[(4-fluoro-3-methylphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 62122292
3-imidazol-1-yl-N-(pyridin-4-ylmethyl)propan-1-amine
CID 15943325
N-[(3-ethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155517
N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride
CID 19429491
3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine
CID 54848865
4-imidazol-1-yl-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 61069052

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine (CID 61070174) is N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine is Fc1cccc(CNCCCCn2ccnc2)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine?
The InChIKey is XUQWQLMWMQEWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c15-14-5-3-4-13(10-14)11-16-6-1-2-8-18-9-7-17-12-18/h3-5,7,9-10,12,16H,1-2,6,8,11H2.
What are the key properties of N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine?
N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine has a molecular weight of 247.32 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine is sourced from PubChem (CID 61070174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).