1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol

C11H15N3O2 — CID 171858106

IUPAC1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cccc2[nH]cnc12
InChIInChI=1S/C11H15N3O2/c1-12-5-9(15)11(16)7-3-2-4-8-10(7)14-6-13-8/h2-4,6,9,11-12,15-16H,5H2,1H3,(H,13,14)
InChIKeyMPGVJGBMHNBPKD-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.18
Rot. Bonds4

About 1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol

1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol (PubChem CID 171858106) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol
PubChem CID171858106
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cccc2[nH]cnc12
InChIInChI=1S/C11H15N3O2/c1-12-5-9(15)11(16)7-3-2-4-8-10(7)14-6-13-8/h2-4,6,9,11-12,15-16H,5H2,1H3,(H,13,14)
InChIKeyMPGVJGBMHNBPKD-UHFFFAOYSA-N
XLogP0.18
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile
CID 171901123
4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde
CID 171858734
1-(1H-benzimidazol-4-yl)ethanamine
CID 82415420
3-(methylamino)-1-naphthalen-1-ylpropane-1,2-diol
CID 171858135
5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one
CID 171857429
2-(1H-benzimidazol-4-yl)propan-2-ol
CID 117277327
1-(3-bromo-2-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859236
1-(3-amino-2-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171857750
1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol
CID 171858165
1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858474
1-(2-fluoro-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859159
1H-benzimidazol-4-ol;hydrobromide
CID 23367367

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol (CID 171858106) is 1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1cccc2[nH]cnc12.
What is the InChIKey of 1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol?
The InChIKey is MPGVJGBMHNBPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-12-5-9(15)11(16)7-3-2-4-8-10(7)14-6-13-8/h2-4,6,9,11-12,15-16H,5H2,1H3,(H,13,14).
What are the key properties of 1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol?
1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol has a molecular weight of 221.26 g/mol, XLogP of 0.18, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171858106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).