N-(2-phenylethyl)-N-[(2,4,5-trichlorophenyl)methyl]oxolan-3-amine

C19H20Cl3NO — CID 166372549

IUPACN-(2-phenylethyl)-N-[(2,4,5-trichlorophenyl)methyl]oxolan-3-amine
SMILESClc1cc(Cl)c(CN(CCc2ccccc2)C2CCOC2)cc1Cl
InChIInChI=1S/C19H20Cl3NO/c20-17-11-19(22)18(21)10-15(17)12-23(16-7-9-24-13-16)8-6-14-4-2-1-3-5-14/h1-5,10-11,16H,6-9,12-13H2
InChIKeyLJCXHNLQRXAQEI-UHFFFAOYSA-N
MW384.73 g/mol
LogP5.48
Rot. Bonds6

About N-(2-phenylethyl)-N-[(2,4,5-trichlorophenyl)methyl]oxolan-3-amine

N-(2-phenylethyl)-N-[(2,4,5-trichlorophenyl)methyl]oxolan-3-amine (PubChem CID 166372549) has the molecular formula C19H20Cl3NO and a molecular weight of 384.73 g/mol. Its IUPAC name is N-(2-phenylethyl)-N-[(2,4,5-trichlorophenyl)methyl]oxolan-3-amine.

Molecular Properties

Compound NameN-(2-phenylethyl)-N-[(2,4,5-trichlorophenyl)methyl]oxolan-3-amine
PubChem CID166372549
Molecular FormulaC19H20Cl3NO
Molecular Weight384.73 g/mol
Exact Mass383.06
IUPAC NameN-(2-phenylethyl)-N-[(2,4,5-trichlorophenyl)methyl]oxolan-3-amine
SMILESClc1cc(Cl)c(CN(CCc2ccccc2)C2CCOC2)cc1Cl
InChIInChI=1S/C19H20Cl3NO/c20-17-11-19(22)18(21)10-15(17)12-23(16-7-9-24-13-16)8-6-14-4-2-1-3-5-14/h1-5,10-11,16H,6-9,12-13H2
InChIKeyLJCXHNLQRXAQEI-UHFFFAOYSA-N
XLogP5.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.73
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-N-[(2,4,5-trichlorophenyl)methyl]oxolan-3-amine?
The IUPAC name of N-(2-phenylethyl)-N-[(2,4,5-trichlorophenyl)methyl]oxolan-3-amine (CID 166372549) is N-(2-phenylethyl)-N-[(2,4,5-trichlorophenyl)methyl]oxolan-3-amine.
What is the SMILES notation for N-(2-phenylethyl)-N-[(2,4,5-trichlorophenyl)methyl]oxolan-3-amine?
The canonical SMILES for N-(2-phenylethyl)-N-[(2,4,5-trichlorophenyl)methyl]oxolan-3-amine is Clc1cc(Cl)c(CN(CCc2ccccc2)C2CCOC2)cc1Cl.
What is the InChIKey of N-(2-phenylethyl)-N-[(2,4,5-trichlorophenyl)methyl]oxolan-3-amine?
The InChIKey is LJCXHNLQRXAQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3NO/c20-17-11-19(22)18(21)10-15(17)12-23(16-7-9-24-13-16)8-6-14-4-2-1-3-5-14/h1-5,10-11,16H,6-9,12-13H2.
What are the key properties of N-(2-phenylethyl)-N-[(2,4,5-trichlorophenyl)methyl]oxolan-3-amine?
N-(2-phenylethyl)-N-[(2,4,5-trichlorophenyl)methyl]oxolan-3-amine has a molecular weight of 384.73 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-N-[(2,4,5-trichlorophenyl)methyl]oxolan-3-amine is sourced from PubChem (CID 166372549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).