2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3H-benzimidazol-5-amine

C16H17FN4 — CID 43575003

IUPAC2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3H-benzimidazol-5-amine
SMILESCN(Cc1ccc(F)cc1)Cc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C16H17FN4/c1-21(9-11-2-4-12(17)5-3-11)10-16-19-14-7-6-13(18)8-15(14)20-16/h2-8H,9-10,18H2,1H3,(H,19,20)
InChIKeyUSPSMHSUGNZFOO-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.92
Rot. Bonds4

About 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3H-benzimidazol-5-amine

2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3H-benzimidazol-5-amine (PubChem CID 43575003) has the molecular formula C16H17FN4 and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3H-benzimidazol-5-amine
PubChem CID43575003
Molecular FormulaC16H17FN4
Molecular Weight284.34 g/mol
Exact Mass284.14
IUPAC Name2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3H-benzimidazol-5-amine
SMILESCN(Cc1ccc(F)cc1)Cc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C16H17FN4/c1-21(9-11-2-4-12(17)5-3-11)10-16-19-14-7-6-13(18)8-15(14)20-16/h2-8H,9-10,18H2,1H3,(H,19,20)
InChIKeyUSPSMHSUGNZFOO-UHFFFAOYSA-N
XLogP2.92
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-methylsulfonylethanamine
CID 134698957
2-[[2-methylpropyl(propan-2-yl)amino]methyl]-3H-benzimidazol-5-amine
CID 55001133
2-ethyl-3H-benzimidazol-5-amine
CID 3094372
2-[[cyclohexyl(methyl)amino]methyl]-3H-benzimidazol-5-amine
CID 43375602
2-[6-[4-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]phenyl]-2-pyridinyl]ethanol
CID 171907372
N'-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63693003
2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]-3H-benzimidazol-5-amine
CID 61438668
N-benzyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propan-2-amine
CID 82335842
N-ethyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]ethanamine
CID 82335854
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(4-methoxy-2-pyridinyl)-N-methylmethanamine
CID 134711439
2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine
CID 82731856
1-(6-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 25284756

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3H-benzimidazol-5-amine (CID 43575003) is 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3H-benzimidazol-5-amine is CN(Cc1ccc(F)cc1)Cc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3H-benzimidazol-5-amine?
The InChIKey is USPSMHSUGNZFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4/c1-21(9-11-2-4-12(17)5-3-11)10-16-19-14-7-6-13(18)8-15(14)20-16/h2-8H,9-10,18H2,1H3,(H,19,20).
What are the key properties of 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3H-benzimidazol-5-amine?
2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3H-benzimidazol-5-amine has a molecular weight of 284.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 43575003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).