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

C16H16N4O2 — CID 133448302

IUPACN-[1-(1H-benzimidazol-2-yl)propyl]-4-nitroaniline
SMILESCCC(Nc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H16N4O2/c1-2-13(16-18-14-5-3-4-6-15(14)19-16)17-11-7-9-12(10-8-11)20(21)22/h3-10,13,17H,2H2,1H3,(H,18,19)
InChIKeyVBVOVTCCGMTKCR-UHFFFAOYSA-N
MW296.33 g/mol
LogP4.03
Rot. Bonds5

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

N-[1-(1H-benzimidazol-2-yl)propyl]-4-nitroaniline (PubChem CID 133448302) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)propyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)propyl]-4-nitroaniline
PubChem CID133448302
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC NameN-[1-(1H-benzimidazol-2-yl)propyl]-4-nitroaniline
SMILESCCC(Nc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H16N4O2/c1-2-13(16-18-14-5-3-4-6-15(14)19-16)17-11-7-9-12(10-8-11)20(21)22/h3-10,13,17H,2H2,1H3,(H,18,19)
InChIKeyVBVOVTCCGMTKCR-UHFFFAOYSA-N
XLogP4.03
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 54.03
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

1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea
CID 51969628
N-(1-naphthalen-1-ylpropyl)-4-nitroaniline
CID 71561876
(2R)-2-amino-N-[1-(1H-benzimidazol-2-yl)propyl]propanamide;dihydrochloride
CID 119871657
N-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide
CID 4300836
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-nitropyridin-2-amine
CID 42885153
1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate
CID 3612510
[(1S)-1-(1H-benzimidazol-2-yl)propyl]azanium
CID 6955866
N-[1-(3-bromophenyl)propyl]-4-nitroaniline
CID 43785825
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
CID 2109149
N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine
CID 58577716
3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-1H-quinoxalin-2-one
CID 135778352
N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4-oxo-4-phenylbutanamide
CID 95175043

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)propyl]-4-nitroaniline?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)propyl]-4-nitroaniline (CID 133448302) is N-[1-(1H-benzimidazol-2-yl)propyl]-4-nitroaniline.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)propyl]-4-nitroaniline?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)propyl]-4-nitroaniline is CCC(Nc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)propyl]-4-nitroaniline?
The InChIKey is VBVOVTCCGMTKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-2-13(16-18-14-5-3-4-6-15(14)19-16)17-11-7-9-12(10-8-11)20(21)22/h3-10,13,17H,2H2,1H3,(H,18,19).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)propyl]-4-nitroaniline?
N-[1-(1H-benzimidazol-2-yl)propyl]-4-nitroaniline has a molecular weight of 296.33 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)propyl]-4-nitroaniline is sourced from PubChem (CID 133448302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).