N-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine

C13H16Cl3NO — CID 43778517

IUPACN-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine
SMILESCC(NC1CCOCC1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H16Cl3NO/c1-8(17-9-4-6-18-7-5-9)10-2-3-11(14)13(16)12(10)15/h2-3,8-9,17H,4-7H2,1H3
InChIKeyAIKQLPDRIZCMMY-UHFFFAOYSA-N
MW308.64 g/mol
LogP4.48
Rot. Bonds3

About N-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine

N-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine (PubChem CID 43778517) has the molecular formula C13H16Cl3NO and a molecular weight of 308.64 g/mol. Its IUPAC name is N-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine.

Molecular Properties

Compound NameN-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine
PubChem CID43778517
Molecular FormulaC13H16Cl3NO
Molecular Weight308.64 g/mol
Exact Mass307.03
IUPAC NameN-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine
SMILESCC(NC1CCOCC1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H16Cl3NO/c1-8(17-9-4-6-18-7-5-9)10-2-3-11(14)13(16)12(10)15/h2-3,8-9,17H,4-7H2,1H3
InChIKeyAIKQLPDRIZCMMY-UHFFFAOYSA-N
XLogP4.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.64
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-chlorophenyl)ethyl]oxan-4-amine
CID 43608488
N-[(1R)-1-(4-chlorophenyl)ethyl]oxan-4-amine
CID 81353413
N-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 107849898
N-[1-(3,4-dichlorophenyl)ethyl]oxan-4-amine
CID 43608497
N-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine
CID 81377433
N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 54931945
N-[(1R)-1-(2-methylphenyl)ethyl]oxan-4-amine
CID 81373739
N-[(1S)-1-(2-methylphenyl)ethyl]oxan-4-amine
CID 81374300
N-[(1R)-1-(2-bromophenyl)ethyl]oxan-4-amine
CID 81379308
(1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine
CID 81391570
N-[(1S)-1-(2-methoxyphenyl)ethyl]oxan-4-amine
CID 81397820
N-(1-phenylethyl)oxan-4-amine
CID 43608319

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine?
The IUPAC name of N-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine (CID 43778517) is N-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine.
What is the SMILES notation for N-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine?
The canonical SMILES for N-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine is CC(NC1CCOCC1)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine?
The InChIKey is AIKQLPDRIZCMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NO/c1-8(17-9-4-6-18-7-5-9)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-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine?
N-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine has a molecular weight of 308.64 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine is sourced from PubChem (CID 43778517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).