N-methoxy-4-(2,4,6-trichlorophenyl)butan-2-amine

C11H14Cl3NO — CID 58443691

IUPACN-methoxy-4-(2,4,6-trichlorophenyl)butan-2-amine
SMILESCONC(C)CCc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H14Cl3NO/c1-7(15-16-2)3-4-9-10(13)5-8(12)6-11(9)14/h5-7,15H,3-4H2,1-2H3
InChIKeyYXHMBGPVDFGSKT-UHFFFAOYSA-N
MW282.60 g/mol
LogP4.12
Rot. Bonds5

About N-methoxy-4-(2,4,6-trichlorophenyl)butan-2-amine

N-methoxy-4-(2,4,6-trichlorophenyl)butan-2-amine (PubChem CID 58443691) has the molecular formula C11H14Cl3NO and a molecular weight of 282.60 g/mol. Its IUPAC name is N-methoxy-4-(2,4,6-trichlorophenyl)butan-2-amine.

Molecular Properties

Compound NameN-methoxy-4-(2,4,6-trichlorophenyl)butan-2-amine
PubChem CID58443691
Molecular FormulaC11H14Cl3NO
Molecular Weight282.60 g/mol
Exact Mass281.01
IUPAC NameN-methoxy-4-(2,4,6-trichlorophenyl)butan-2-amine
SMILESCONC(C)CCc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H14Cl3NO/c1-7(15-16-2)3-4-9-10(13)5-8(12)6-11(9)14/h5-7,15H,3-4H2,1-2H3
InChIKeyYXHMBGPVDFGSKT-UHFFFAOYSA-N
XLogP4.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-4-(2,4,6-trichlorophenyl)butan-2-amine?
The IUPAC name of N-methoxy-4-(2,4,6-trichlorophenyl)butan-2-amine (CID 58443691) is N-methoxy-4-(2,4,6-trichlorophenyl)butan-2-amine.
What is the SMILES notation for N-methoxy-4-(2,4,6-trichlorophenyl)butan-2-amine?
The canonical SMILES for N-methoxy-4-(2,4,6-trichlorophenyl)butan-2-amine is CONC(C)CCc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N-methoxy-4-(2,4,6-trichlorophenyl)butan-2-amine?
The InChIKey is YXHMBGPVDFGSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl3NO/c1-7(15-16-2)3-4-9-10(13)5-8(12)6-11(9)14/h5-7,15H,3-4H2,1-2H3.
What are the key properties of N-methoxy-4-(2,4,6-trichlorophenyl)butan-2-amine?
N-methoxy-4-(2,4,6-trichlorophenyl)butan-2-amine has a molecular weight of 282.60 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-4-(2,4,6-trichlorophenyl)butan-2-amine is sourced from PubChem (CID 58443691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).