3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol

C13H18N4O3 — CID 106171761

IUPAC3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol
SMILESCCC(C)(CCO)Nc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C13H18N4O3/c1-3-13(2,6-7-18)16-12-14-10-5-4-9(17(19)20)8-11(10)15-12/h4-5,8,18H,3,6-7H2,1-2H3,(H2,14,15,16)
InChIKeyIAFTVAOWGLDLMI-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.43
Rot. Bonds6

About 3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol

3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol (PubChem CID 106171761) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol.

Molecular Properties

Compound Name3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol
PubChem CID106171761
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol
SMILESCCC(C)(CCO)Nc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C13H18N4O3/c1-3-13(2,6-7-18)16-12-14-10-5-4-9(17(19)20)8-11(10)15-12/h4-5,8,18H,3,6-7H2,1-2H3,(H2,14,15,16)
InChIKeyIAFTVAOWGLDLMI-UHFFFAOYSA-N
XLogP2.43
TPSA104.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol?
The IUPAC name of 3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol (CID 106171761) is 3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol.
What is the SMILES notation for 3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol?
The canonical SMILES for 3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol is CCC(C)(CCO)Nc1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol?
The InChIKey is IAFTVAOWGLDLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-3-13(2,6-7-18)16-12-14-10-5-4-9(17(19)20)8-11(10)15-12/h4-5,8,18H,3,6-7H2,1-2H3,(H2,14,15,16).
What are the key properties of 3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol?
3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol has a molecular weight of 278.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol is sourced from PubChem (CID 106171761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).