N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline

C12H18N4O2 — CID 59919167

IUPACN-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline
SMILESCN1CCN(CCNc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H18N4O2/c1-14-8-9-15(10-14)7-6-13-11-2-4-12(5-3-11)16(17)18/h2-5,13H,6-10H2,1H3
InChIKeyDCISLRLCMDRDQX-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.21
Rot. Bonds5

About N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline

N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline (PubChem CID 59919167) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline
PubChem CID59919167
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC NameN-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline
SMILESCN1CCN(CCNc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H18N4O2/c1-14-8-9-15(10-14)7-6-13-11-2-4-12(5-3-11)16(17)18/h2-5,13H,6-10H2,1H3
InChIKeyDCISLRLCMDRDQX-UHFFFAOYSA-N
XLogP1.21
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
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

4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 22048125
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline
CID 63897830
3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine
CID 59915233
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
CID 58794849
N-[2-(4-methylpyrazol-1-yl)ethyl]-4-nitroaniline
CID 113233658
bis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dichloride
CID 162300242
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858
N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
CID 11817436
N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline
CID 133453604
bis(molecular iodine);4-nitro-N-[3-[3-[3-[3-[3-(4-nitroanilino)propyl]-2H-imidazol-1-yl]propyl]-2H-imidazol-1-yl]propyl]aniline;dibromide;hydroiodide
CID 162300231
5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 62376423

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline?
The IUPAC name of N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline (CID 59919167) is N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline?
The canonical SMILES for N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline is CN1CCN(CCNc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline?
The InChIKey is DCISLRLCMDRDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-14-8-9-15(10-14)7-6-13-11-2-4-12(5-3-11)16(17)18/h2-5,13H,6-10H2,1H3.
What are the key properties of N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline?
N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline has a molecular weight of 250.30 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 59919167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).