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

C12H17N3O — CID 115216675

IUPAC3-[(1,2-dimethylbenzimidazol-5-yl)amino]propan-1-ol
SMILESCc1nc2cc(NCCCO)ccc2n1C
InChIInChI=1S/C12H17N3O/c1-9-14-11-8-10(13-6-3-7-16)4-5-12(11)15(9)2/h4-5,8,13,16H,3,6-7H2,1-2H3
InChIKeyPIEROOWXSHGPSQ-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.68
Rot. Bonds4

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

3-[(1,2-dimethylbenzimidazol-5-yl)amino]propan-1-ol (PubChem CID 115216675) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-[(1,2-dimethylbenzimidazol-5-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(1,2-dimethylbenzimidazol-5-yl)amino]propan-1-ol
PubChem CID115216675
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-[(1,2-dimethylbenzimidazol-5-yl)amino]propan-1-ol
SMILESCc1nc2cc(NCCCO)ccc2n1C
InChIInChI=1S/C12H17N3O/c1-9-14-11-8-10(13-6-3-7-16)4-5-12(11)15(9)2/h4-5,8,13,16H,3,6-7H2,1-2H3
InChIKeyPIEROOWXSHGPSQ-UHFFFAOYSA-N
XLogP1.68
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,2-dimethylbenzimidazol-5-yl)amino]propan-1-ol?
The IUPAC name of 3-[(1,2-dimethylbenzimidazol-5-yl)amino]propan-1-ol (CID 115216675) is 3-[(1,2-dimethylbenzimidazol-5-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(1,2-dimethylbenzimidazol-5-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(1,2-dimethylbenzimidazol-5-yl)amino]propan-1-ol is Cc1nc2cc(NCCCO)ccc2n1C.
What is the InChIKey of 3-[(1,2-dimethylbenzimidazol-5-yl)amino]propan-1-ol?
The InChIKey is PIEROOWXSHGPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9-14-11-8-10(13-6-3-7-16)4-5-12(11)15(9)2/h4-5,8,13,16H,3,6-7H2,1-2H3.
What are the key properties of 3-[(1,2-dimethylbenzimidazol-5-yl)amino]propan-1-ol?
3-[(1,2-dimethylbenzimidazol-5-yl)amino]propan-1-ol has a molecular weight of 219.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,2-dimethylbenzimidazol-5-yl)amino]propan-1-ol is sourced from PubChem (CID 115216675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).