6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine

C15H22N4O2 — CID 106026432

IUPAC6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine
SMILESCCCCC(CCC)Nc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C15H22N4O2/c1-3-5-7-11(6-4-2)16-15-17-13-9-8-12(19(20)21)10-14(13)18-15/h8-11H,3-7H2,1-2H3,(H2,16,17,18)
InChIKeyZLVXWFGDGXKLLL-UHFFFAOYSA-N
MW290.37 g/mol
LogP4.24
Rot. Bonds8

About 6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine

6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine (PubChem CID 106026432) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine
PubChem CID106026432
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine
SMILESCCCCC(CCC)Nc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C15H22N4O2/c1-3-5-7-11(6-4-2)16-15-17-13-9-8-12(19(20)21)10-14(13)18-15/h8-11H,3-7H2,1-2H3,(H2,16,17,18)
InChIKeyZLVXWFGDGXKLLL-UHFFFAOYSA-N
XLogP4.24
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid
CID 122062755
6-fluoro-N-octan-4-yl-1H-benzimidazol-2-amine
CID 106026592
3-nitro-N-octan-4-ylaniline
CID 106026343
6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
4-nitro-N-octan-4-ylpyridin-2-amine
CID 106026446
6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine
CID 83144546
2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
CID 107094506
N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine
CID 78911169
2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole
CID 42604377
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
5-nitro-N-octan-4-ylpyrimidin-2-amine
CID 104626135
4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
CID 107094499

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine?
The IUPAC name of 6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine (CID 106026432) is 6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine?
The canonical SMILES for 6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine is CCCCC(CCC)Nc1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine?
The InChIKey is ZLVXWFGDGXKLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-3-5-7-11(6-4-2)16-15-17-13-9-8-12(19(20)21)10-14(13)18-15/h8-11H,3-7H2,1-2H3,(H2,16,17,18).
What are the key properties of 6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine?
6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine has a molecular weight of 290.37 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine is sourced from PubChem (CID 106026432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).