2-amino-3-(2-hydroxy-2-methylpropyl)benzimidazole-5-carbaldehyde

C12H15N3O2 — CID 139447620

IUPAC2-amino-3-(2-hydroxy-2-methylpropyl)benzimidazole-5-carbaldehyde
SMILESCC(C)(O)Cn1c(N)nc2ccc(C=O)cc21
InChIInChI=1S/C12H15N3O2/c1-12(2,17)7-15-10-5-8(6-16)3-4-9(10)14-11(15)13/h3-6,17H,7H2,1-2H3,(H2,13,14)
InChIKeyQTACMTRAKCGJPL-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.20
Rot. Bonds3

About 2-amino-3-(2-hydroxy-2-methylpropyl)benzimidazole-5-carbaldehyde

2-amino-3-(2-hydroxy-2-methylpropyl)benzimidazole-5-carbaldehyde (PubChem CID 139447620) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-amino-3-(2-hydroxy-2-methylpropyl)benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-amino-3-(2-hydroxy-2-methylpropyl)benzimidazole-5-carbaldehyde
PubChem CID139447620
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-amino-3-(2-hydroxy-2-methylpropyl)benzimidazole-5-carbaldehyde
SMILESCC(C)(O)Cn1c(N)nc2ccc(C=O)cc21
InChIInChI=1S/C12H15N3O2/c1-12(2,17)7-15-10-5-8(6-16)3-4-9(10)14-11(15)13/h3-6,17H,7H2,1-2H3,(H2,13,14)
InChIKeyQTACMTRAKCGJPL-UHFFFAOYSA-N
XLogP1.20
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-6-chlorobenzimidazol-1-yl)-2-methylpropan-2-ol
CID 127053654
1-(2-amino-5-chlorobenzimidazol-1-yl)-2-methylpropan-2-ol
CID 127053647
1-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]ethanone;1-[2-amino-5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]-2-methylpropan-2-ol
CID 158965061
3-(2-amino-6-methoxybenzimidazol-1-yl)-2,2-dimethylpropanamide
CID 106278480
N-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]cyclopropanecarboxamide
CID 144530598
1-(2,2-dimethylbutyl)-6-fluorobenzimidazol-2-amine
CID 103462884
2-(2-amino-6-chlorobenzimidazol-1-yl)acetic acid
CID 84735746
N-[1-(2-amino-6-bromobenzimidazol-1-yl)-2-methylpropan-2-yl]methanesulfonamide
CID 65344577
3-(2-amino-6-bromobenzimidazol-1-yl)propanoic acid
CID 84739102
2-amino-3-propylbenzimidazole-5-carboxylic acid
CID 84786648
6-chloro-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazol-2-amine
CID 115470720
2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 84796053

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-hydroxy-2-methylpropyl)benzimidazole-5-carbaldehyde?
The IUPAC name of 2-amino-3-(2-hydroxy-2-methylpropyl)benzimidazole-5-carbaldehyde (CID 139447620) is 2-amino-3-(2-hydroxy-2-methylpropyl)benzimidazole-5-carbaldehyde.
What is the SMILES notation for 2-amino-3-(2-hydroxy-2-methylpropyl)benzimidazole-5-carbaldehyde?
The canonical SMILES for 2-amino-3-(2-hydroxy-2-methylpropyl)benzimidazole-5-carbaldehyde is CC(C)(O)Cn1c(N)nc2ccc(C=O)cc21.
What is the InChIKey of 2-amino-3-(2-hydroxy-2-methylpropyl)benzimidazole-5-carbaldehyde?
The InChIKey is QTACMTRAKCGJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-12(2,17)7-15-10-5-8(6-16)3-4-9(10)14-11(15)13/h3-6,17H,7H2,1-2H3,(H2,13,14).
What are the key properties of 2-amino-3-(2-hydroxy-2-methylpropyl)benzimidazole-5-carbaldehyde?
2-amino-3-(2-hydroxy-2-methylpropyl)benzimidazole-5-carbaldehyde has a molecular weight of 233.27 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-hydroxy-2-methylpropyl)benzimidazole-5-carbaldehyde is sourced from PubChem (CID 139447620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).