6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine

C14H18N4O3 — CID 107094551

IUPAC6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCCC3CCCCO3)[nH]c2c1
InChIInChI=1S/C14H18N4O3/c19-18(20)10-4-5-12-13(9-10)17-14(16-12)15-7-6-11-3-1-2-8-21-11/h4-5,9,11H,1-3,6-8H2,(H2,15,16,17)
InChIKeyLSSADVSMVSNXPV-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.84
Rot. Bonds5

About 6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine

6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine (PubChem CID 107094551) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine
PubChem CID107094551
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCCC3CCCCO3)[nH]c2c1
InChIInChI=1S/C14H18N4O3/c19-18(20)10-4-5-12-13(9-10)17-14(16-12)15-7-6-11-3-1-2-8-21-11/h4-5,9,11H,1-3,6-8H2,(H2,15,16,17)
InChIKeyLSSADVSMVSNXPV-UHFFFAOYSA-N
XLogP2.84
TPSA93.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.84
H-Bond Donors ≤ 52
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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Related Compounds

N-(3-cyclopentylpropyl)-6-nitro-1H-benzimidazol-2-amine
CID 106012835
6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-amine
CID 104973003
2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990617
6-chloro-4-nitro-N-[2-(oxan-2-yl)ethyl]pyridin-2-amine
CID 103990720
5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076332
6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine
CID 80586477
N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine
CID 78911169
6-chloro-4-nitro-N-[2-(oxolan-2-yl)ethyl]pyridin-2-amine
CID 103888346
N-[2-(furan-2-yl)ethyl]-6-nitro-1H-benzimidazol-2-amine
CID 78911147
6-nitro-N-piperidin-1-yl-1H-benzimidazol-2-amine
CID 83026519
N-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine
CID 83037077
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-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine?
The IUPAC name of 6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine (CID 107094551) is 6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine is O=[N+]([O-])c1ccc2nc(NCCC3CCCCO3)[nH]c2c1.
What is the InChIKey of 6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine?
The InChIKey is LSSADVSMVSNXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c19-18(20)10-4-5-12-13(9-10)17-14(16-12)15-7-6-11-3-1-2-8-21-11/h4-5,9,11H,1-3,6-8H2,(H2,15,16,17).
What are the key properties of 6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine?
6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine has a molecular weight of 290.32 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 107094551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).