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

C17H18N4O2 — CID 133359321

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C17H18N4O2/c1-12-11-13(21(22)23)8-9-14(12)18-10-4-7-17-19-15-5-2-3-6-16(15)20-17/h2-3,5-6,8-9,11,18H,4,7,10H2,1H3,(H,19,20)
InChIKeyNEDCYKDKIXEPMZ-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.82
Rot. Bonds6

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

N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline (PubChem CID 133359321) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline
PubChem CID133359321
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C17H18N4O2/c1-12-11-13(21(22)23)8-9-14(12)18-10-4-7-17-19-15-5-2-3-6-16(15)20-17/h2-3,5-6,8-9,11,18H,4,7,10H2,1H3,(H,19,20)
InChIKeyNEDCYKDKIXEPMZ-UHFFFAOYSA-N
XLogP3.82
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile
CID 51429599
5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133359324
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3168765
6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
2-methyl-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 23104828
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 719296
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110711936
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpyrimidin-4-amine
CID 134713026
benzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate
CID 142734497
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
N-[3-(1H-benzimidazol-2-yl)propyl]butan-1-amine
CID 83961810
4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine
CID 58611254

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline (CID 133359321) is N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])ccc1NCCCc1nc2ccccc2[nH]1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline?
The InChIKey is NEDCYKDKIXEPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-12-11-13(21(22)23)8-9-14(12)18-10-4-7-17-19-15-5-2-3-6-16(15)20-17/h2-3,5-6,8-9,11,18H,4,7,10H2,1H3,(H,19,20).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline?
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline has a molecular weight of 310.36 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 133359321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).