2-[4-[(2,3,6-trichlorophenyl)methylamino]phenyl]ethanol

C15H14Cl3NO — CID 78968853

IUPAC2-[4-[(2,3,6-trichlorophenyl)methylamino]phenyl]ethanol
SMILESOCCc1ccc(NCc2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C15H14Cl3NO/c16-13-5-6-14(17)15(18)12(13)9-19-11-3-1-10(2-4-11)7-8-20/h1-6,19-20H,7-9H2
InChIKeyZIIMQLPGDNJVNS-UHFFFAOYSA-N
MW330.64 g/mol
LogP4.79
Rot. Bonds5

About 2-[4-[(2,3,6-trichlorophenyl)methylamino]phenyl]ethanol

2-[4-[(2,3,6-trichlorophenyl)methylamino]phenyl]ethanol (PubChem CID 78968853) has the molecular formula C15H14Cl3NO and a molecular weight of 330.64 g/mol. Its IUPAC name is 2-[4-[(2,3,6-trichlorophenyl)methylamino]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[(2,3,6-trichlorophenyl)methylamino]phenyl]ethanol
PubChem CID78968853
Molecular FormulaC15H14Cl3NO
Molecular Weight330.64 g/mol
Exact Mass329.01
IUPAC Name2-[4-[(2,3,6-trichlorophenyl)methylamino]phenyl]ethanol
SMILESOCCc1ccc(NCc2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C15H14Cl3NO/c16-13-5-6-14(17)15(18)12(13)9-19-11-3-1-10(2-4-11)7-8-20/h1-6,19-20H,7-9H2
InChIKeyZIIMQLPGDNJVNS-UHFFFAOYSA-N
XLogP4.79
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.64
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2,5-dichlorophenyl)methylamino]phenyl]ethanol
CID 103845164
4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile
CID 43763783
4-ethoxy-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43234695
2-[4-[(4-bromophenyl)methylamino]phenyl]ethanol
CID 61238413
3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43772414
2-[4-[(4-chlorothiophen-2-yl)methylamino]phenyl]ethanol
CID 79419830
3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43762080
2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol
CID 110902664
2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol
CID 61236596
3-chloro-2-[(4-pentylanilino)methyl]phenol
CID 114317906
2-(2,6-dichlorophenyl)-N-[4-(2-hydroxyethyl)phenyl]acetamide
CID 51985201
N-[3-[(2,3,6-trichlorophenyl)methylamino]phenyl]acetamide
CID 43761409

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3,6-trichlorophenyl)methylamino]phenyl]ethanol?
The IUPAC name of 2-[4-[(2,3,6-trichlorophenyl)methylamino]phenyl]ethanol (CID 78968853) is 2-[4-[(2,3,6-trichlorophenyl)methylamino]phenyl]ethanol.
What is the SMILES notation for 2-[4-[(2,3,6-trichlorophenyl)methylamino]phenyl]ethanol?
The canonical SMILES for 2-[4-[(2,3,6-trichlorophenyl)methylamino]phenyl]ethanol is OCCc1ccc(NCc2c(Cl)ccc(Cl)c2Cl)cc1.
What is the InChIKey of 2-[4-[(2,3,6-trichlorophenyl)methylamino]phenyl]ethanol?
The InChIKey is ZIIMQLPGDNJVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3NO/c16-13-5-6-14(17)15(18)12(13)9-19-11-3-1-10(2-4-11)7-8-20/h1-6,19-20H,7-9H2.
What are the key properties of 2-[4-[(2,3,6-trichlorophenyl)methylamino]phenyl]ethanol?
2-[4-[(2,3,6-trichlorophenyl)methylamino]phenyl]ethanol has a molecular weight of 330.64 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3,6-trichlorophenyl)methylamino]phenyl]ethanol is sourced from PubChem (CID 78968853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).