[6-[2-(propan-2-ylamino)ethyl]-1H-benzimidazol-2-yl]methanediol

C13H19N3O2 — CID 90364939

IUPAC[6-[2-(propan-2-ylamino)ethyl]-1H-benzimidazol-2-yl]methanediol
SMILESCC(C)NCCc1ccc2nc(C(O)O)[nH]c2c1
InChIInChI=1S/C13H19N3O2/c1-8(2)14-6-5-9-3-4-10-11(7-9)16-12(15-10)13(17)18/h3-4,7-8,13-14,17-18H,5-6H2,1-2H3,(H,15,16)
InChIKeyIJGKNINTDFGVIC-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.09
Rot. Bonds5

About [6-[2-(propan-2-ylamino)ethyl]-1H-benzimidazol-2-yl]methanediol

[6-[2-(propan-2-ylamino)ethyl]-1H-benzimidazol-2-yl]methanediol (PubChem CID 90364939) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is [6-[2-(propan-2-ylamino)ethyl]-1H-benzimidazol-2-yl]methanediol.

Molecular Properties

Compound Name[6-[2-(propan-2-ylamino)ethyl]-1H-benzimidazol-2-yl]methanediol
PubChem CID90364939
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name[6-[2-(propan-2-ylamino)ethyl]-1H-benzimidazol-2-yl]methanediol
SMILESCC(C)NCCc1ccc2nc(C(O)O)[nH]c2c1
InChIInChI=1S/C13H19N3O2/c1-8(2)14-6-5-9-3-4-10-11(7-9)16-12(15-10)13(17)18/h3-4,7-8,13-14,17-18H,5-6H2,1-2H3,(H,15,16)
InChIKeyIJGKNINTDFGVIC-UHFFFAOYSA-N
XLogP1.09
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 96673204
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2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid
CID 112519291
N-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethyl]ethanesulfonamide
CID 110791583
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CID 110791569
N-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethyl]pentanamide
CID 110791570
methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate
CID 99991101
N-methyl-1-(2-propan-2-yl-3H-benzimidazol-5-yl)methanamine
CID 82491783
N-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethyl]pyridine-2-carboxamide
CID 110796141
N-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 110796144
2-[3-(propan-2-ylamino)propyl]-3H-benzimidazol-5-ol
CID 81431647
N-(2-acetamidoethyl)-2-(2-propan-2-yl-3H-benzimidazol-5-yl)acetamide
CID 110772843

Frequently Asked Questions

What is the IUPAC name of [6-[2-(propan-2-ylamino)ethyl]-1H-benzimidazol-2-yl]methanediol?
The IUPAC name of [6-[2-(propan-2-ylamino)ethyl]-1H-benzimidazol-2-yl]methanediol (CID 90364939) is [6-[2-(propan-2-ylamino)ethyl]-1H-benzimidazol-2-yl]methanediol.
What is the SMILES notation for [6-[2-(propan-2-ylamino)ethyl]-1H-benzimidazol-2-yl]methanediol?
The canonical SMILES for [6-[2-(propan-2-ylamino)ethyl]-1H-benzimidazol-2-yl]methanediol is CC(C)NCCc1ccc2nc(C(O)O)[nH]c2c1.
What is the InChIKey of [6-[2-(propan-2-ylamino)ethyl]-1H-benzimidazol-2-yl]methanediol?
The InChIKey is IJGKNINTDFGVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8(2)14-6-5-9-3-4-10-11(7-9)16-12(15-10)13(17)18/h3-4,7-8,13-14,17-18H,5-6H2,1-2H3,(H,15,16).
What are the key properties of [6-[2-(propan-2-ylamino)ethyl]-1H-benzimidazol-2-yl]methanediol?
[6-[2-(propan-2-ylamino)ethyl]-1H-benzimidazol-2-yl]methanediol has a molecular weight of 249.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(propan-2-ylamino)ethyl]-1H-benzimidazol-2-yl]methanediol is sourced from PubChem (CID 90364939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).