2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol

C16H18N4O5 — CID 111466161

IUPAC2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol
SMILESCc1c(CNc2cc([N+](=O)[O-])ccc2NCCO)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O5/c1-11-12(3-2-4-16(11)20(24)25)10-18-15-9-13(19(22)23)5-6-14(15)17-7-8-21/h2-6,9,17-18,21H,7-8,10H2,1H3
InChIKeyHBRVOMPHYNIONZ-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.83
Rot. Bonds8

About 2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol

2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol (PubChem CID 111466161) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol.

Molecular Properties

Compound Name2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol
PubChem CID111466161
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol
SMILESCc1c(CNc2cc([N+](=O)[O-])ccc2NCCO)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O5/c1-11-12(3-2-4-16(11)20(24)25)10-18-15-9-13(19(22)23)5-6-14(15)17-7-8-21/h2-6,9,17-18,21H,7-8,10H2,1H3
InChIKeyHBRVOMPHYNIONZ-UHFFFAOYSA-N
XLogP2.83
TPSA130.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol
CID 110881540
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline
CID 103696951
2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol
CID 110881543
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
4-fluoro-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509021
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 24510725
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509006
N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
CID 103111976
2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol
CID 110912824
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 16796855
5-chloro-2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509081

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol?
The IUPAC name of 2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol (CID 111466161) is 2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol.
What is the SMILES notation for 2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol?
The canonical SMILES for 2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol is Cc1c(CNc2cc([N+](=O)[O-])ccc2NCCO)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol?
The InChIKey is HBRVOMPHYNIONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-11-12(3-2-4-16(11)20(24)25)10-18-15-9-13(19(22)23)5-6-14(15)17-7-8-21/h2-6,9,17-18,21H,7-8,10H2,1H3.
What are the key properties of 2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol?
2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol has a molecular weight of 346.34 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol is sourced from PubChem (CID 111466161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).