N-methyl-1-[3-(1-methylbenzimidazol-5-yl)oxetan-3-yl]methanamine

C13H17N3O — CID 116869297

IUPACN-methyl-1-[3-(1-methylbenzimidazol-5-yl)oxetan-3-yl]methanamine
SMILESCNCC1(c2ccc3c(c2)ncn3C)COC1
InChIInChI=1S/C13H17N3O/c1-14-6-13(7-17-8-13)10-3-4-12-11(5-10)15-9-16(12)2/h3-5,9,14H,6-8H2,1-2H3
InChIKeyBRUPLDPYPJGLFJ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.06
Rot. Bonds3

About N-methyl-1-[3-(1-methylbenzimidazol-5-yl)oxetan-3-yl]methanamine

N-methyl-1-[3-(1-methylbenzimidazol-5-yl)oxetan-3-yl]methanamine (PubChem CID 116869297) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-methyl-1-[3-(1-methylbenzimidazol-5-yl)oxetan-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-(1-methylbenzimidazol-5-yl)oxetan-3-yl]methanamine
PubChem CID116869297
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-methyl-1-[3-(1-methylbenzimidazol-5-yl)oxetan-3-yl]methanamine
SMILESCNCC1(c2ccc3c(c2)ncn3C)COC1
InChIInChI=1S/C13H17N3O/c1-14-6-13(7-17-8-13)10-3-4-12-11(5-10)15-9-16(12)2/h3-5,9,14H,6-8H2,1-2H3
InChIKeyBRUPLDPYPJGLFJ-UHFFFAOYSA-N
XLogP1.06
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(1-methylbenzimidazol-5-yl)oxetan-3-yl]methanamine?
The IUPAC name of N-methyl-1-[3-(1-methylbenzimidazol-5-yl)oxetan-3-yl]methanamine (CID 116869297) is N-methyl-1-[3-(1-methylbenzimidazol-5-yl)oxetan-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[3-(1-methylbenzimidazol-5-yl)oxetan-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[3-(1-methylbenzimidazol-5-yl)oxetan-3-yl]methanamine is CNCC1(c2ccc3c(c2)ncn3C)COC1.
What is the InChIKey of N-methyl-1-[3-(1-methylbenzimidazol-5-yl)oxetan-3-yl]methanamine?
The InChIKey is BRUPLDPYPJGLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-14-6-13(7-17-8-13)10-3-4-12-11(5-10)15-9-16(12)2/h3-5,9,14H,6-8H2,1-2H3.
What are the key properties of N-methyl-1-[3-(1-methylbenzimidazol-5-yl)oxetan-3-yl]methanamine?
N-methyl-1-[3-(1-methylbenzimidazol-5-yl)oxetan-3-yl]methanamine has a molecular weight of 231.30 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(1-methylbenzimidazol-5-yl)oxetan-3-yl]methanamine is sourced from PubChem (CID 116869297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).