3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine

C7H12FN3 — CID 115733016

IUPAC3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine
SMILESFCCCNCc1cnc[nH]1
InChIInChI=1S/C7H12FN3/c8-2-1-3-9-4-7-5-10-6-11-7/h5-6,9H,1-4H2,(H,10,11)
InChIKeyIGOWKCSJIWIQNC-UHFFFAOYSA-N
MW157.19 g/mol
LogP0.86
Rot. Bonds5

About 3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine

3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine (PubChem CID 115733016) has the molecular formula C7H12FN3 and a molecular weight of 157.19 g/mol. Its IUPAC name is 3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine
PubChem CID115733016
Molecular FormulaC7H12FN3
Molecular Weight157.19 g/mol
Exact Mass157.10
IUPAC Name3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine
SMILESFCCCNCc1cnc[nH]1
InChIInChI=1S/C7H12FN3/c8-2-1-3-9-4-7-5-10-6-11-7/h5-6,9H,1-4H2,(H,10,11)
InChIKeyIGOWKCSJIWIQNC-UHFFFAOYSA-N
XLogP0.86
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-imidazol-5-ylmethyl)-4-methoxybutan-1-amine
CID 62762848
3-cyclopropyl-N-(1H-imidazol-5-ylmethyl)propan-1-amine
CID 115639457
N-(1H-imidazol-5-ylmethyl)-5-methoxypentan-1-amine;hydrochloride
CID 115607731
methyl 4-(1H-imidazol-5-ylmethylamino)butanoate
CID 62763202
2-(1H-imidazol-5-ylmethylamino)-N-methylethanesulfonamide
CID 102674753
N-(1H-imidazol-5-ylmethyl)-2-methylsulfonylethanamine
CID 62761589
2-cyclobutyl-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 115690231
N-(1H-imidazol-5-ylmethyl)-2-pyrrolidin-1-ylethanamine
CID 62761735
N-cyclopropyl-4-(1H-imidazol-5-ylmethylamino)butanamide
CID 78921180
N-(1H-imidazol-5-ylmethyl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine;hydrochloride
CID 115607154
N-(fluoromethyl)-2-(1H-imidazol-5-yl)ethanamine;hydrochloride
CID 70625954
N-(1H-imidazol-5-ylmethyl)prop-2-yn-1-amine
CID 62762970

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine?
The IUPAC name of 3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine (CID 115733016) is 3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine?
The canonical SMILES for 3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine is FCCCNCc1cnc[nH]1.
What is the InChIKey of 3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine?
The InChIKey is IGOWKCSJIWIQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN3/c8-2-1-3-9-4-7-5-10-6-11-7/h5-6,9H,1-4H2,(H,10,11).
What are the key properties of 3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine?
3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine has a molecular weight of 157.19 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine is sourced from PubChem (CID 115733016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).