N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline

C17H18N4O2 — CID 133413692

IUPACN-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NCCCn2cnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O2/c1-13-7-8-15(17(11-13)21(22)23)18-9-4-10-20-12-19-14-5-2-3-6-16(14)20/h2-3,5-8,11-12,18H,4,9-10H2,1H3
InChIKeyJNWYMUQEAUFKGB-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.76
Rot. Bonds6

About N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline

N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline (PubChem CID 133413692) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline
PubChem CID133413692
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NCCCn2cnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O2/c1-13-7-8-15(17(11-13)21(22)23)18-9-4-10-20-12-19-14-5-2-3-6-16(14)20/h2-3,5-8,11-12,18H,4,9-10H2,1H3
InChIKeyJNWYMUQEAUFKGB-UHFFFAOYSA-N
XLogP3.76
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone
CID 9026619
4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile
CID 16562510
N-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline
CID 133426218
N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575994
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498350
N-[2-[2-(benzimidazol-1-yl)ethylsulfamoyl]-4-methylphenyl]acetamide
CID 53063425
N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 51215395
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 54935176
N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline
CID 103846631
N-[3-(benzimidazol-1-yl)propyl]-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 51221928

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline (CID 133413692) is N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline is Cc1ccc(NCCCn2cnc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline?
The InChIKey is JNWYMUQEAUFKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-13-7-8-15(17(11-13)21(22)23)18-9-4-10-20-12-19-14-5-2-3-6-16(14)20/h2-3,5-8,11-12,18H,4,9-10H2,1H3.
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline?
N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline has a molecular weight of 310.36 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline is sourced from PubChem (CID 133413692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).