4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline

C13H18Cl2N4O2 — CID 59919174

IUPAC4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline
SMILESCN1CCN(CCCNc2cc(Cl)c(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18Cl2N4O2/c1-17-5-6-18(9-17)4-2-3-16-12-7-10(14)11(15)8-13(12)19(20)21/h7-8,16H,2-6,9H2,1H3
InChIKeyHGDPOYNLNASZAB-UHFFFAOYSA-N
MW333.22 g/mol
LogP2.91
Rot. Bonds6

About 4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline

4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline (PubChem CID 59919174) has the molecular formula C13H18Cl2N4O2 and a molecular weight of 333.22 g/mol. Its IUPAC name is 4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline.

Molecular Properties

Compound Name4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline
PubChem CID59919174
Molecular FormulaC13H18Cl2N4O2
Molecular Weight333.22 g/mol
Exact Mass332.08
IUPAC Name4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline
SMILESCN1CCN(CCCNc2cc(Cl)c(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18Cl2N4O2/c1-17-5-6-18(9-17)4-2-3-16-12-7-10(14)11(15)8-13(12)19(20)21/h7-8,16H,2-6,9H2,1H3
InChIKeyHGDPOYNLNASZAB-UHFFFAOYSA-N
XLogP2.91
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 52.91
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

3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine
CID 59915233
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
CID 66078394
2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline
CID 133434046
4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
CID 115326215
5-(4,5-dichloro-2-nitroanilino)pentan-1-ol
CID 107318103
4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 115520545
2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide
CID 106337736
N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine
CID 134098351
5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
CID 115471810
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 66077199
4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794343

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline?
The IUPAC name of 4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline (CID 59919174) is 4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline.
What is the SMILES notation for 4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline?
The canonical SMILES for 4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline is CN1CCN(CCCNc2cc(Cl)c(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline?
The InChIKey is HGDPOYNLNASZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N4O2/c1-17-5-6-18(9-17)4-2-3-16-12-7-10(14)11(15)8-13(12)19(20)21/h7-8,16H,2-6,9H2,1H3.
What are the key properties of 4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline?
4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline has a molecular weight of 333.22 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline is sourced from PubChem (CID 59919174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).