2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine

C13H16Cl3NO — CID 113222754

IUPAC2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
SMILESClc1ccc(Cl)c(CNCCC2CCCO2)c1Cl
InChIInChI=1S/C13H16Cl3NO/c14-11-3-4-12(15)13(16)10(11)8-17-6-5-9-2-1-7-18-9/h3-4,9,17H,1-2,5-8H2
InChIKeyZDRSELRZPGECDP-UHFFFAOYSA-N
MW308.64 g/mol
LogP4.31
Rot. Bonds5

About 2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine

2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine (PubChem CID 113222754) has the molecular formula C13H16Cl3NO and a molecular weight of 308.64 g/mol. Its IUPAC name is 2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
PubChem CID113222754
Molecular FormulaC13H16Cl3NO
Molecular Weight308.64 g/mol
Exact Mass307.03
IUPAC Name2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
SMILESClc1ccc(Cl)c(CNCCC2CCCO2)c1Cl
InChIInChI=1S/C13H16Cl3NO/c14-11-3-4-12(15)13(16)10(11)8-17-6-5-9-2-1-7-18-9/h3-4,9,17H,1-2,5-8H2
InChIKeyZDRSELRZPGECDP-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.64
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115634821
N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115652022
2-chloro-6-[[2-(oxolan-2-yl)ethylamino]methyl]phenol
CID 112554056
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 104589883
N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362843
N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362834
3,4-dichloro-2-hydroxy-N-[2-[(2S)-oxolan-2-yl]ethyl]benzamide
CID 97010668
2-(oxolan-2-yl)-N-(1H-pyrrol-2-ylmethyl)ethanamine
CID 62339579
N-[(4-ethylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362830
4-methyl-2-[[2-(oxolan-2-yl)ethylamino]methyl]phenol
CID 55205702
N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 54893285
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 106263910

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
The IUPAC name of 2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine (CID 113222754) is 2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
The canonical SMILES for 2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine is Clc1ccc(Cl)c(CNCCC2CCCO2)c1Cl.
What is the InChIKey of 2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
The InChIKey is ZDRSELRZPGECDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NO/c14-11-3-4-12(15)13(16)10(11)8-17-6-5-9-2-1-7-18-9/h3-4,9,17H,1-2,5-8H2.
What are the key properties of 2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine has a molecular weight of 308.64 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine is sourced from PubChem (CID 113222754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).