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

C15H14Cl3NO — CID 78943892

IUPAC2-phenoxy-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
SMILESClc1ccc(Cl)c(CNCCOc2ccccc2)c1Cl
InChIInChI=1S/C15H14Cl3NO/c16-13-6-7-14(17)15(18)12(13)10-19-8-9-20-11-4-2-1-3-5-11/h1-7,19H,8-10H2
InChIKeyCTTYTEZXBLTJGJ-UHFFFAOYSA-N
MW330.64 g/mol
LogP4.82
Rot. Bonds6

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

2-phenoxy-N-[(2,3,6-trichlorophenyl)methyl]ethanamine (PubChem CID 78943892) has the molecular formula C15H14Cl3NO and a molecular weight of 330.64 g/mol. Its IUPAC name is 2-phenoxy-N-[(2,3,6-trichlorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-phenoxy-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
PubChem CID78943892
Molecular FormulaC15H14Cl3NO
Molecular Weight330.64 g/mol
Exact Mass329.01
IUPAC Name2-phenoxy-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
SMILESClc1ccc(Cl)c(CNCCOc2ccccc2)c1Cl
InChIInChI=1S/C15H14Cl3NO/c16-13-6-7-14(17)15(18)12(13)10-19-8-9-20-11-4-2-1-3-5-11/h1-7,19H,8-10H2
InChIKeyCTTYTEZXBLTJGJ-UHFFFAOYSA-N
XLogP4.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.64
LogP ≤ 54.82
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

3-chloro-2-[(3-phenoxypropylamino)methyl]phenol
CID 78959809
1-(2-chlorophenyl)-N-[(2,3,6-trichlorophenyl)methyl]methanamine
CID 43234562
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine
CID 65021766
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
N-[(2-bromophenyl)methyl]-2-phenoxyethanamine
CID 60657804
2-chloro-6-[(3-phenoxypropylamino)methyl]phenol
CID 115904573
N-(2-fluoroethyl)-2-phenoxyethanamine
CID 80694190
N-(2-phenoxyethyl)propan-1-amine
CID 6453152
2-(2-chloroethoxy)-N-(2-phenoxyethyl)ethanamine
CID 65024254
N'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine
CID 115281252
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine
CID 39394396

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
The IUPAC name of 2-phenoxy-N-[(2,3,6-trichlorophenyl)methyl]ethanamine (CID 78943892) is 2-phenoxy-N-[(2,3,6-trichlorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-phenoxy-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
The canonical SMILES for 2-phenoxy-N-[(2,3,6-trichlorophenyl)methyl]ethanamine is Clc1ccc(Cl)c(CNCCOc2ccccc2)c1Cl.
What is the InChIKey of 2-phenoxy-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
The InChIKey is CTTYTEZXBLTJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3NO/c16-13-6-7-14(17)15(18)12(13)10-19-8-9-20-11-4-2-1-3-5-11/h1-7,19H,8-10H2.
What are the key properties of 2-phenoxy-N-[(2,3,6-trichlorophenyl)methyl]ethanamine?
2-phenoxy-N-[(2,3,6-trichlorophenyl)methyl]ethanamine has a molecular weight of 330.64 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-[(2,3,6-trichlorophenyl)methyl]ethanamine is sourced from PubChem (CID 78943892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).