1-(3-butoxypropyl)-5-fluoro-6-methylbenzimidazol-2-amine

C15H22FN3O — CID 103593135

IUPAC1-(3-butoxypropyl)-5-fluoro-6-methylbenzimidazol-2-amine
SMILESCCCCOCCCn1c(N)nc2cc(F)c(C)cc21
InChIInChI=1S/C15H22FN3O/c1-3-4-7-20-8-5-6-19-14-9-11(2)12(16)10-13(14)18-15(19)17/h9-10H,3-8H2,1-2H3,(H2,17,18)
InChIKeyASSHEWTVDPLYOH-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.27
Rot. Bonds7

About 1-(3-butoxypropyl)-5-fluoro-6-methylbenzimidazol-2-amine

1-(3-butoxypropyl)-5-fluoro-6-methylbenzimidazol-2-amine (PubChem CID 103593135) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-5-fluoro-6-methylbenzimidazol-2-amine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-5-fluoro-6-methylbenzimidazol-2-amine
PubChem CID103593135
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name1-(3-butoxypropyl)-5-fluoro-6-methylbenzimidazol-2-amine
SMILESCCCCOCCCn1c(N)nc2cc(F)c(C)cc21
InChIInChI=1S/C15H22FN3O/c1-3-4-7-20-8-5-6-19-14-9-11(2)12(16)10-13(14)18-15(19)17/h9-10H,3-8H2,1-2H3,(H2,17,18)
InChIKeyASSHEWTVDPLYOH-UHFFFAOYSA-N
XLogP3.27
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.27
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

5-fluoro-1-[2-(2-methoxyethoxy)ethyl]-6-methylbenzimidazol-2-amine
CID 103592868
1-(2-butoxyethyl)-5-fluoro-6-methoxybenzimidazol-2-amine
CID 63597555
5-fluoro-6-methyl-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine
CID 103593064
5-(2-amino-5-fluoro-6-methylbenzimidazol-1-yl)pentanamide
CID 106240006
5-fluoro-6-methyl-1-(7-methyloctyl)benzimidazol-2-amine
CID 107816923
1-heptyl-5,6-dimethylbenzimidazol-2-amine
CID 82359044
1-(2-ethylsulfinylethyl)-5-fluoro-6-methylbenzimidazol-2-amine
CID 103593147
6-bromo-5-fluoro-1-octylbenzimidazol-2-amine
CID 116738456
5,6-dimethyl-1-propylbenzimidazol-2-amine
CID 82359039
5-bromo-6-fluoro-1-pentylbenzimidazol-2-amine
CID 66086682
1-[2-[cyclopentyl(methyl)amino]ethyl]-5-fluoro-6-methylbenzimidazol-2-amine
CID 103592949
5-fluoro-6-methyl-1-[2-(1,3-thiazol-2-yl)ethyl]benzimidazol-2-amine
CID 103592941

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-5-fluoro-6-methylbenzimidazol-2-amine?
The IUPAC name of 1-(3-butoxypropyl)-5-fluoro-6-methylbenzimidazol-2-amine (CID 103593135) is 1-(3-butoxypropyl)-5-fluoro-6-methylbenzimidazol-2-amine.
What is the SMILES notation for 1-(3-butoxypropyl)-5-fluoro-6-methylbenzimidazol-2-amine?
The canonical SMILES for 1-(3-butoxypropyl)-5-fluoro-6-methylbenzimidazol-2-amine is CCCCOCCCn1c(N)nc2cc(F)c(C)cc21.
What is the InChIKey of 1-(3-butoxypropyl)-5-fluoro-6-methylbenzimidazol-2-amine?
The InChIKey is ASSHEWTVDPLYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-3-4-7-20-8-5-6-19-14-9-11(2)12(16)10-13(14)18-15(19)17/h9-10H,3-8H2,1-2H3,(H2,17,18).
What are the key properties of 1-(3-butoxypropyl)-5-fluoro-6-methylbenzimidazol-2-amine?
1-(3-butoxypropyl)-5-fluoro-6-methylbenzimidazol-2-amine has a molecular weight of 279.36 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-5-fluoro-6-methylbenzimidazol-2-amine is sourced from PubChem (CID 103593135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).