6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine

C14H20N4O2 — CID 83144546

IUPAC6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine
SMILESCC(CNc1nc2ccc([N+](=O)[O-])cc2[nH]1)C(C)(C)C
InChIInChI=1S/C14H20N4O2/c1-9(14(2,3)4)8-15-13-16-11-6-5-10(18(19)20)7-12(11)17-13/h5-7,9H,8H2,1-4H3,(H2,15,16,17)
InChIKeyLORYDFIHUPTQJP-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.57
Rot. Bonds4

About 6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine

6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine (PubChem CID 83144546) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine
PubChem CID83144546
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine
SMILESCC(CNc1nc2ccc([N+](=O)[O-])cc2[nH]1)C(C)(C)C
InChIInChI=1S/C14H20N4O2/c1-9(14(2,3)4)8-15-13-16-11-6-5-10(18(19)20)7-12(11)17-13/h5-7,9H,8H2,1-4H3,(H2,15,16,17)
InChIKeyLORYDFIHUPTQJP-UHFFFAOYSA-N
XLogP3.57
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.57
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

4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
CID 107094499
N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine
CID 78911169
2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
CID 107094506
N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine
CID 70691011
3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol
CID 106171761
N-(3-cyclopentylpropyl)-6-nitro-1H-benzimidazol-2-amine
CID 106012835
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine
CID 106026432
2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline
CID 114270475
6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine
CID 80586477
N-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine
CID 78911147
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine
CID 78911140

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine?
The IUPAC name of 6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine (CID 83144546) is 6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine?
The canonical SMILES for 6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine is CC(CNc1nc2ccc([N+](=O)[O-])cc2[nH]1)C(C)(C)C.
What is the InChIKey of 6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine?
The InChIKey is LORYDFIHUPTQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-9(14(2,3)4)8-15-13-16-11-6-5-10(18(19)20)7-12(11)17-13/h5-7,9H,8H2,1-4H3,(H2,15,16,17).
What are the key properties of 6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine?
6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine has a molecular weight of 276.34 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 83144546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).