N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine

C13H16Cl3NO — CID 54931945

IUPACN-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCC(NCC1CCOC1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H16Cl3NO/c1-8(17-6-9-4-5-18-7-9)10-2-3-11(14)13(16)12(10)15/h2-3,8-9,17H,4-7H2,1H3
InChIKeyMCMMQJJJBBDQQE-UHFFFAOYSA-N
MW308.64 g/mol
LogP4.33
Rot. Bonds4

About N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine

N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine (PubChem CID 54931945) has the molecular formula C13H16Cl3NO and a molecular weight of 308.64 g/mol. Its IUPAC name is N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
PubChem CID54931945
Molecular FormulaC13H16Cl3NO
Molecular Weight308.64 g/mol
Exact Mass307.03
IUPAC NameN-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCC(NCC1CCOC1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H16Cl3NO/c1-8(17-6-9-4-5-18-7-9)10-2-3-11(14)13(16)12(10)15/h2-3,8-9,17H,4-7H2,1H3
InChIKeyMCMMQJJJBBDQQE-UHFFFAOYSA-N
XLogP4.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.64
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54932036
1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 82773424
1-(4-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43202343
1-(3-chloro-4-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54931991
1-(2,4-dimethylphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 60920008
(1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine
CID 93447506
1-(6-chloro-3-pyridinyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 115776721
1-(2,4-dichlorophenyl)-N-(oxolan-3-ylmethyl)propan-1-amine
CID 54932273
N-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine
CID 43778517
1-(2,5-dimethylfuran-3-yl)-N-(oxolan-3-ylmethyl)ethanamine
CID 60919899
2-[1-(oxolan-3-ylmethylamino)ethyl]benzene-1,4-diol
CID 54931891
1-(2-methoxy-4-methylphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54932279

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
The IUPAC name of N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine (CID 54931945) is N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine.
What is the SMILES notation for N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
The canonical SMILES for N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine is CC(NCC1CCOC1)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
The InChIKey is MCMMQJJJBBDQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NO/c1-8(17-6-9-4-5-18-7-9)10-2-3-11(14)13(16)12(10)15/h2-3,8-9,17H,4-7H2,1H3.
What are the key properties of N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine has a molecular weight of 308.64 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine is sourced from PubChem (CID 54931945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).