2-(N-benzyl-2,4-dinitroanilino)ethanol

C15H15N3O5 — CID 3124718

IUPAC2-(N-benzyl-2,4-dinitroanilino)ethanol
SMILESO=[N+]([O-])c1ccc(N(CCO)Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O5/c19-9-8-16(11-12-4-2-1-3-5-12)14-7-6-13(17(20)21)10-15(14)18(22)23/h1-7,10,19H,8-9,11H2
InChIKeyPFECLVYMQFPSHP-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.50
Rot. Bonds7

About 2-(N-benzyl-2,4-dinitroanilino)ethanol

2-(N-benzyl-2,4-dinitroanilino)ethanol (PubChem CID 3124718) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-(N-benzyl-2,4-dinitroanilino)ethanol.

Molecular Properties

Compound Name2-(N-benzyl-2,4-dinitroanilino)ethanol
PubChem CID3124718
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name2-(N-benzyl-2,4-dinitroanilino)ethanol
SMILESO=[N+]([O-])c1ccc(N(CCO)Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O5/c19-9-8-16(11-12-4-2-1-3-5-12)14-7-6-13(17(20)21)10-15(14)18(22)23/h1-7,10,19H,8-9,11H2
InChIKeyPFECLVYMQFPSHP-UHFFFAOYSA-N
XLogP2.50
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-2,4-dinitroanilino)ethanol?
The IUPAC name of 2-(N-benzyl-2,4-dinitroanilino)ethanol (CID 3124718) is 2-(N-benzyl-2,4-dinitroanilino)ethanol.
What is the SMILES notation for 2-(N-benzyl-2,4-dinitroanilino)ethanol?
The canonical SMILES for 2-(N-benzyl-2,4-dinitroanilino)ethanol is O=[N+]([O-])c1ccc(N(CCO)Cc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(N-benzyl-2,4-dinitroanilino)ethanol?
The InChIKey is PFECLVYMQFPSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c19-9-8-16(11-12-4-2-1-3-5-12)14-7-6-13(17(20)21)10-15(14)18(22)23/h1-7,10,19H,8-9,11H2.
What are the key properties of 2-(N-benzyl-2,4-dinitroanilino)ethanol?
2-(N-benzyl-2,4-dinitroanilino)ethanol has a molecular weight of 317.30 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-2,4-dinitroanilino)ethanol is sourced from PubChem (CID 3124718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).