4-methyl-N-(1,1,1-trichloro-3-nitropentan-2-yl)aniline

C12H15Cl3N2O2 — CID 121012267

IUPAC4-methyl-N-(1,1,1-trichloro-3-nitropentan-2-yl)aniline
SMILESCCC(C(Nc1ccc(C)cc1)C(Cl)(Cl)Cl)[N+](=O)[O-]
InChIInChI=1S/C12H15Cl3N2O2/c1-3-10(17(18)19)11(12(13,14)15)16-9-6-4-8(2)5-7-9/h4-7,10-11,16H,3H2,1-2H3
InChIKeyIUANCRGLXHTXGH-UHFFFAOYSA-N
MW325.62 g/mol
LogP4.20
Rot. Bonds5

About 4-methyl-N-(1,1,1-trichloro-3-nitropentan-2-yl)aniline

4-methyl-N-(1,1,1-trichloro-3-nitropentan-2-yl)aniline (PubChem CID 121012267) has the molecular formula C12H15Cl3N2O2 and a molecular weight of 325.62 g/mol. Its IUPAC name is 4-methyl-N-(1,1,1-trichloro-3-nitropentan-2-yl)aniline.

Molecular Properties

Compound Name4-methyl-N-(1,1,1-trichloro-3-nitropentan-2-yl)aniline
PubChem CID121012267
Molecular FormulaC12H15Cl3N2O2
Molecular Weight325.62 g/mol
Exact Mass324.02
IUPAC Name4-methyl-N-(1,1,1-trichloro-3-nitropentan-2-yl)aniline
SMILESCCC(C(Nc1ccc(C)cc1)C(Cl)(Cl)Cl)[N+](=O)[O-]
InChIInChI=1S/C12H15Cl3N2O2/c1-3-10(17(18)19)11(12(13,14)15)16-9-6-4-8(2)5-7-9/h4-7,10-11,16H,3H2,1-2H3
InChIKeyIUANCRGLXHTXGH-UHFFFAOYSA-N
XLogP4.20
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.62
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 4-methyl-N-(1,1,1-trichloro-3-nitropentan-2-yl)aniline?
The IUPAC name of 4-methyl-N-(1,1,1-trichloro-3-nitropentan-2-yl)aniline (CID 121012267) is 4-methyl-N-(1,1,1-trichloro-3-nitropentan-2-yl)aniline.
What is the SMILES notation for 4-methyl-N-(1,1,1-trichloro-3-nitropentan-2-yl)aniline?
The canonical SMILES for 4-methyl-N-(1,1,1-trichloro-3-nitropentan-2-yl)aniline is CCC(C(Nc1ccc(C)cc1)C(Cl)(Cl)Cl)[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-(1,1,1-trichloro-3-nitropentan-2-yl)aniline?
The InChIKey is IUANCRGLXHTXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3N2O2/c1-3-10(17(18)19)11(12(13,14)15)16-9-6-4-8(2)5-7-9/h4-7,10-11,16H,3H2,1-2H3.
What are the key properties of 4-methyl-N-(1,1,1-trichloro-3-nitropentan-2-yl)aniline?
4-methyl-N-(1,1,1-trichloro-3-nitropentan-2-yl)aniline has a molecular weight of 325.62 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(1,1,1-trichloro-3-nitropentan-2-yl)aniline is sourced from PubChem (CID 121012267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).