N-[(4-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-(1H-imidazol-5-yl)ethanamine

C14H16FN5 — CID 168925054

IUPACN-[(4-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-(1H-imidazol-5-yl)ethanamine
SMILESCn1c(CNCCc2cnc[nH]2)nc2c(F)cccc21
InChIInChI=1S/C14H16FN5/c1-20-12-4-2-3-11(15)14(12)19-13(20)8-16-6-5-10-7-17-9-18-10/h2-4,7,9,16H,5-6,8H2,1H3,(H,17,18)
InChIKeyMSNNOFXHVDEFIH-UHFFFAOYSA-N
MW273.31 g/mol
LogP1.77
Rot. Bonds5

About N-[(4-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-(1H-imidazol-5-yl)ethanamine

N-[(4-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-(1H-imidazol-5-yl)ethanamine (PubChem CID 168925054) has the molecular formula C14H16FN5 and a molecular weight of 273.31 g/mol. Its IUPAC name is N-[(4-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-(1H-imidazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-(1H-imidazol-5-yl)ethanamine
PubChem CID168925054
Molecular FormulaC14H16FN5
Molecular Weight273.31 g/mol
Exact Mass273.14
IUPAC NameN-[(4-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-(1H-imidazol-5-yl)ethanamine
SMILESCn1c(CNCCc2cnc[nH]2)nc2c(F)cccc21
InChIInChI=1S/C14H16FN5/c1-20-12-4-2-3-11(15)14(12)19-13(20)8-16-6-5-10-7-17-9-18-10/h2-4,7,9,16H,5-6,8H2,1H3,(H,17,18)
InChIKeyMSNNOFXHVDEFIH-UHFFFAOYSA-N
XLogP1.77
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-(1H-imidazol-5-yl)ethanamine?
The IUPAC name of N-[(4-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-(1H-imidazol-5-yl)ethanamine (CID 168925054) is N-[(4-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-(1H-imidazol-5-yl)ethanamine.
What is the SMILES notation for N-[(4-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-(1H-imidazol-5-yl)ethanamine?
The canonical SMILES for N-[(4-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-(1H-imidazol-5-yl)ethanamine is Cn1c(CNCCc2cnc[nH]2)nc2c(F)cccc21.
What is the InChIKey of N-[(4-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-(1H-imidazol-5-yl)ethanamine?
The InChIKey is MSNNOFXHVDEFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5/c1-20-12-4-2-3-11(15)14(12)19-13(20)8-16-6-5-10-7-17-9-18-10/h2-4,7,9,16H,5-6,8H2,1H3,(H,17,18).
What are the key properties of N-[(4-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-(1H-imidazol-5-yl)ethanamine?
N-[(4-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-(1H-imidazol-5-yl)ethanamine has a molecular weight of 273.31 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-(1H-imidazol-5-yl)ethanamine is sourced from PubChem (CID 168925054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).