1-amino-3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]propan-2-ol

C13H20N4O — CID 115121284

IUPAC1-amino-3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]propan-2-ol
SMILESCc1nc2cc(N(C)CC(O)CN)ccc2n1C
InChIInChI=1S/C13H20N4O/c1-9-15-12-6-10(4-5-13(12)17(9)3)16(2)8-11(18)7-14/h4-6,11,18H,7-8,14H2,1-3H3
InChIKeyPEOZLXNNLAJFAY-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.64
Rot. Bonds4

About 1-amino-3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]propan-2-ol

1-amino-3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]propan-2-ol (PubChem CID 115121284) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-amino-3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]propan-2-ol
PubChem CID115121284
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-amino-3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]propan-2-ol
SMILESCc1nc2cc(N(C)CC(O)CN)ccc2n1C
InChIInChI=1S/C13H20N4O/c1-9-15-12-6-10(4-5-13(12)17(9)3)16(2)8-11(18)7-14/h4-6,11,18H,7-8,14H2,1-3H3
InChIKeyPEOZLXNNLAJFAY-UHFFFAOYSA-N
XLogP0.64
TPSA67.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]propan-2-ol?
The IUPAC name of 1-amino-3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]propan-2-ol (CID 115121284) is 1-amino-3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]propan-2-ol.
What is the SMILES notation for 1-amino-3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]propan-2-ol?
The canonical SMILES for 1-amino-3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]propan-2-ol is Cc1nc2cc(N(C)CC(O)CN)ccc2n1C.
What is the InChIKey of 1-amino-3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]propan-2-ol?
The InChIKey is PEOZLXNNLAJFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-9-15-12-6-10(4-5-13(12)17(9)3)16(2)8-11(18)7-14/h4-6,11,18H,7-8,14H2,1-3H3.
What are the key properties of 1-amino-3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]propan-2-ol?
1-amino-3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]propan-2-ol has a molecular weight of 248.33 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]propan-2-ol is sourced from PubChem (CID 115121284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).