2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine

C17H18N4O2 — CID 57087221

IUPAC2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine
SMILESCN(C)CCc1cc(-c2nc3ccccc3[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O2/c1-20(2)10-9-12-11-13(7-8-16(12)21(22)23)17-18-14-5-3-4-6-15(14)19-17/h3-8,11H,9-10H2,1-2H3,(H,18,19)
InChIKeyYKSZHMMNCZQHHL-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.24
Rot. Bonds5

About 2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine

2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine (PubChem CID 57087221) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine
PubChem CID57087221
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine
SMILESCN(C)CCc1cc(-c2nc3ccccc3[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O2/c1-20(2)10-9-12-11-13(7-8-16(12)21(22)23)17-18-14-5-3-4-6-15(14)19-17/h3-8,11H,9-10H2,1-2H3,(H,18,19)
InChIKeyYKSZHMMNCZQHHL-UHFFFAOYSA-N
XLogP3.24
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
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-(1H-benzimidazol-2-yl)-2-nitrophenol
CID 135696400
2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538737
2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole
CID 139201535
disilver;tetrakis(2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole);dinitrate
CID 139201536
2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole
CID 168555541
2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole
CID 671086
3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
CID 138650020
2-(3-chloro-5-nitrophenyl)-1H-benzimidazole
CID 168553569
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-2-nitrobenzamide
CID 17093072
2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one
CID 168551554
2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 132847259

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine (CID 57087221) is 2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine is CN(C)CCc1cc(-c2nc3ccccc3[nH]2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine?
The InChIKey is YKSZHMMNCZQHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-20(2)10-9-12-11-13(7-8-16(12)21(22)23)17-18-14-5-3-4-6-15(14)19-17/h3-8,11H,9-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine?
2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine has a molecular weight of 310.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-benzimidazol-2-yl)-2-nitrophenyl]-N,N-dimethylethanamine is sourced from PubChem (CID 57087221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).