2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol

C19H25N3O4 — CID 112799186

IUPAC2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol
SMILESCc1cc(C)cc(OCCCNc2cc([N+](=O)[O-])ccc2NCCO)c1
InChIInChI=1S/C19H25N3O4/c1-14-10-15(2)12-17(11-14)26-9-3-6-20-19-13-16(22(24)25)4-5-18(19)21-7-8-23/h4-5,10-13,20-21,23H,3,6-9H2,1-2H3
InChIKeyCBKSCDKPAAISRN-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.50
Rot. Bonds10

About 2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol

2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol (PubChem CID 112799186) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol.

Molecular Properties

Compound Name2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol
PubChem CID112799186
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol
SMILESCc1cc(C)cc(OCCCNc2cc([N+](=O)[O-])ccc2NCCO)c1
InChIInChI=1S/C19H25N3O4/c1-14-10-15(2)12-17(11-14)26-9-3-6-20-19-13-16(22(24)25)4-5-18(19)21-7-8-23/h4-5,10-13,20-21,23H,3,6-9H2,1-2H3
InChIKeyCBKSCDKPAAISRN-UHFFFAOYSA-N
XLogP3.50
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.50
H-Bond Donors ≤ 53
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

2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline
CID 82096153
2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline
CID 63540119
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 24510725
2-methyl-5-nitro-N-(2-phenoxyethyl)aniline
CID 60720575
2-(3,5-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 926865
2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol
CID 111466161
2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol
CID 110881540
2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol
CID 110912824
2-[3-(2-fluoro-4-nitroanilino)propoxy]ethanol
CID 113362585
N-(2-bromo-4-nitrophenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 19173082
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methoxyphenyl)acetamide
CID 9104576
N-(4-methoxybutyl)-2-methyl-5-nitroaniline
CID 55091211

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol?
The IUPAC name of 2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol (CID 112799186) is 2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol.
What is the SMILES notation for 2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol?
The canonical SMILES for 2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol is Cc1cc(C)cc(OCCCNc2cc([N+](=O)[O-])ccc2NCCO)c1.
What is the InChIKey of 2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol?
The InChIKey is CBKSCDKPAAISRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-14-10-15(2)12-17(11-14)26-9-3-6-20-19-13-16(22(24)25)4-5-18(19)21-7-8-23/h4-5,10-13,20-21,23H,3,6-9H2,1-2H3.
What are the key properties of 2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol?
2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol has a molecular weight of 359.43 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol is sourced from PubChem (CID 112799186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).