1-(5-amino-1-methylbenzimidazol-2-yl)-2,2-dimethylpropane-1,3-diol

C13H19N3O2 — CID 91821453

IUPAC1-(5-amino-1-methylbenzimidazol-2-yl)-2,2-dimethylpropane-1,3-diol
SMILESCn1c(C(O)C(C)(C)CO)nc2cc(N)ccc21
InChIInChI=1S/C13H19N3O2/c1-13(2,7-17)11(18)12-15-9-6-8(14)4-5-10(9)16(12)3/h4-6,11,17-18H,7,14H2,1-3H3
InChIKeyRKNODROCANLZCH-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.21
Rot. Bonds3

About 1-(5-amino-1-methylbenzimidazol-2-yl)-2,2-dimethylpropane-1,3-diol

1-(5-amino-1-methylbenzimidazol-2-yl)-2,2-dimethylpropane-1,3-diol (PubChem CID 91821453) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(5-amino-1-methylbenzimidazol-2-yl)-2,2-dimethylpropane-1,3-diol.

Molecular Properties

Compound Name1-(5-amino-1-methylbenzimidazol-2-yl)-2,2-dimethylpropane-1,3-diol
PubChem CID91821453
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-(5-amino-1-methylbenzimidazol-2-yl)-2,2-dimethylpropane-1,3-diol
SMILESCn1c(C(O)C(C)(C)CO)nc2cc(N)ccc21
InChIInChI=1S/C13H19N3O2/c1-13(2,7-17)11(18)12-15-9-6-8(14)4-5-10(9)16(12)3/h4-6,11,17-18H,7,14H2,1-3H3
InChIKeyRKNODROCANLZCH-UHFFFAOYSA-N
XLogP1.21
TPSA84.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(5-amino-1-methylbenzimidazol-2-yl)-2,2-dimethylpropane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-amino-2-tert-butylbenzimidazol-1-yl)ethanol
CID 62493612
1-[5-amino-1-(3-methylpentan-3-yl)benzimidazol-2-yl]ethanol
CID 106329546
1-[5-amino-1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol
CID 55091268
1-[5-amino-1-(4-propan-2-yloxybutyl)benzimidazol-2-yl]ethanol
CID 106008330
2-propan-2-yl-1-propylbenzimidazol-5-amine
CID 43830820
1-(5-amino-1-butan-2-ylbenzimidazol-2-yl)ethanol
CID 62589068
1-[5-amino-1-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazol-2-yl]ethanol
CID 106106443
4-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]butanamide
CID 55091707
1-[5-(aminomethyl)-1-methylbenzimidazol-2-yl]ethanol
CID 65040057
methyl 3-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]propanoate
CID 55091800
1-[5-amino-1-[4-(dimethylamino)butyl]benzimidazol-2-yl]ethanol
CID 62595828
4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol
CID 64912559

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1-methylbenzimidazol-2-yl)-2,2-dimethylpropane-1,3-diol?
The IUPAC name of 1-(5-amino-1-methylbenzimidazol-2-yl)-2,2-dimethylpropane-1,3-diol (CID 91821453) is 1-(5-amino-1-methylbenzimidazol-2-yl)-2,2-dimethylpropane-1,3-diol.
What is the SMILES notation for 1-(5-amino-1-methylbenzimidazol-2-yl)-2,2-dimethylpropane-1,3-diol?
The canonical SMILES for 1-(5-amino-1-methylbenzimidazol-2-yl)-2,2-dimethylpropane-1,3-diol is Cn1c(C(O)C(C)(C)CO)nc2cc(N)ccc21.
What is the InChIKey of 1-(5-amino-1-methylbenzimidazol-2-yl)-2,2-dimethylpropane-1,3-diol?
The InChIKey is RKNODROCANLZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2,7-17)11(18)12-15-9-6-8(14)4-5-10(9)16(12)3/h4-6,11,17-18H,7,14H2,1-3H3.
What are the key properties of 1-(5-amino-1-methylbenzimidazol-2-yl)-2,2-dimethylpropane-1,3-diol?
1-(5-amino-1-methylbenzimidazol-2-yl)-2,2-dimethylpropane-1,3-diol has a molecular weight of 249.31 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1-methylbenzimidazol-2-yl)-2,2-dimethylpropane-1,3-diol is sourced from PubChem (CID 91821453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).