3-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]propane-1,2-diol

C12H17N3O2 — CID 168593521

IUPAC3-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]propane-1,2-diol
SMILESCc1c(NCC(O)CO)cc2[nH]cnc2c1C
InChIInChI=1S/C12H17N3O2/c1-7-8(2)12-11(14-6-15-12)3-10(7)13-4-9(17)5-16/h3,6,9,13,16-17H,4-5H2,1-2H3,(H,14,15)
InChIKeyOVBLSKILJWFTHD-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.94
Rot. Bonds4

About 3-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]propane-1,2-diol

3-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]propane-1,2-diol (PubChem CID 168593521) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]propane-1,2-diol
PubChem CID168593521
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]propane-1,2-diol
SMILESCc1c(NCC(O)CO)cc2[nH]cnc2c1C
InChIInChI=1S/C12H17N3O2/c1-7-8(2)12-11(14-6-15-12)3-10(7)13-4-9(17)5-16/h3,6,9,13,16-17H,4-5H2,1-2H3,(H,14,15)
InChIKeyOVBLSKILJWFTHD-UHFFFAOYSA-N
XLogP0.94
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3,5,6-tetramethylanilino)propane-1,2-diol
CID 115121873
3-(2,4-dibromo-5-methylanilino)propane-1,2-diol
CID 168596416
[3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid
CID 168597479
3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol
CID 168596082
dimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate
CID 168566380
4,6-dimethyl-1H-benzimidazol-5-amine
CID 18400127
3-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]propane-1,2-diol
CID 80851001
3-(3-bromo-2-methylanilino)propane-1,2-diol
CID 107633538
3-(2,3-difluoro-5-methoxy-4-methylanilino)propane-1,2-diol
CID 168593831
1-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(6,7-dimethyl-3H-benzimidazol-5-yl)urea
CID 97453549
3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol
CID 168596172
3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol
CID 168594510

Frequently Asked Questions

What is the IUPAC name of 3-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]propane-1,2-diol?
The IUPAC name of 3-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]propane-1,2-diol (CID 168593521) is 3-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]propane-1,2-diol is Cc1c(NCC(O)CO)cc2[nH]cnc2c1C.
What is the InChIKey of 3-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]propane-1,2-diol?
The InChIKey is OVBLSKILJWFTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-7-8(2)12-11(14-6-15-12)3-10(7)13-4-9(17)5-16/h3,6,9,13,16-17H,4-5H2,1-2H3,(H,14,15).
What are the key properties of 3-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]propane-1,2-diol?
3-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]propane-1,2-diol has a molecular weight of 235.29 g/mol, XLogP of 0.94, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]propane-1,2-diol is sourced from PubChem (CID 168593521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).