3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine

C14H23N5O2 — CID 59915233

IUPAC3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCCCN2CCN(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H23N5O2/c1-15-13-10-12(4-5-14(13)19(20)21)16-6-3-7-18-9-8-17(2)11-18/h4-5,10,15-16H,3,6-9,11H2,1-2H3
InChIKeyLVNXQEPBUJTTDH-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.64
Rot. Bonds7

About 3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine

3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine (PubChem CID 59915233) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine
PubChem CID59915233
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCCCN2CCN(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H23N5O2/c1-15-13-10-12(4-5-14(13)19(20)21)16-6-3-7-18-9-8-17(2)11-18/h4-5,10,15-16H,3,6-9,11H2,1-2H3
InChIKeyLVNXQEPBUJTTDH-UHFFFAOYSA-N
XLogP1.64
TPSA73.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline
CID 59919174
3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine
CID 18413426
N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline
CID 59919167
5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 62376423
3-N-methyl-1-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)benzene-1,3-diamine
CID 59454325
1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one
CID 58598917
N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine
CID 134098351
5-bromo-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 65343244
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline
CID 112808868
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline
CID 62148626
1-N,4-N-dimethyl-4-N-[3-[3-[4-[3-[3-[N-methyl-4-(methylamino)-3-nitroanilino]propyl]imidazolidin-1-yl]butyl]imidazolidin-1-yl]propyl]-2-nitrobenzene-1,4-diamine
CID 59915692

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine (CID 59915233) is 3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine is CNc1cc(NCCCN2CCN(C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is LVNXQEPBUJTTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-15-13-10-12(4-5-14(13)19(20)21)16-6-3-7-18-9-8-17(2)11-18/h4-5,10,15-16H,3,6-9,11H2,1-2H3.
What are the key properties of 3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine?
3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 293.37 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 59915233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).