N-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trichlorophenoxy)ethanamine

C15H12Cl5NO — CID 67892827

IUPACN-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trichlorophenoxy)ethanamine
SMILESClc1ccc(CNCCOc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl5NO/c16-10-2-1-9(12(18)5-10)8-21-3-4-22-15-13(19)6-11(17)7-14(15)20/h1-2,5-7,21H,3-4,8H2
InChIKeyYKKZQRCVSGFLIS-UHFFFAOYSA-N
MW399.53 g/mol
LogP6.12
Rot. Bonds6

About N-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trichlorophenoxy)ethanamine

N-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trichlorophenoxy)ethanamine (PubChem CID 67892827) has the molecular formula C15H12Cl5NO and a molecular weight of 399.53 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trichlorophenoxy)ethanamine.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trichlorophenoxy)ethanamine
PubChem CID67892827
Molecular FormulaC15H12Cl5NO
Molecular Weight399.53 g/mol
Exact Mass396.94
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trichlorophenoxy)ethanamine
SMILESClc1ccc(CNCCOc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl5NO/c16-10-2-1-9(12(18)5-10)8-21-3-4-22-15-13(19)6-11(17)7-14(15)20/h1-2,5-7,21H,3-4,8H2
InChIKeyYKKZQRCVSGFLIS-UHFFFAOYSA-N
XLogP6.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 17209606
N-(furan-2-ylmethyl)-2-(2,4,6-trichlorophenoxy)ethanamine
CID 62572364
N-[(2,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 55032016
N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine
CID 21286525
N-[(2,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 4720305
N-[(2,4-dichlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115733095
2-[2,4-dichloro-6-[(2-methoxyethylamino)methyl]phenoxy]ethanol
CID 63058152
N-[(2-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)methanamine
CID 4715652
N-[(2,4-dichlorophenyl)methyl]pentan-1-amine
CID 4716694
N-(cyclopentylmethyl)-2-(2,4,6-trichlorophenoxy)ethanamine
CID 63505531
N-[(3,5-dichloro-2-pentoxyphenyl)methyl]propan-1-amine
CID 43515784
N-[(2,4-dichlorophenyl)methyl]decan-1-amine
CID 20562210

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trichlorophenoxy)ethanamine?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trichlorophenoxy)ethanamine (CID 67892827) is N-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trichlorophenoxy)ethanamine.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trichlorophenoxy)ethanamine?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trichlorophenoxy)ethanamine is Clc1ccc(CNCCOc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trichlorophenoxy)ethanamine?
The InChIKey is YKKZQRCVSGFLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl5NO/c16-10-2-1-9(12(18)5-10)8-21-3-4-22-15-13(19)6-11(17)7-14(15)20/h1-2,5-7,21H,3-4,8H2.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trichlorophenoxy)ethanamine?
N-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trichlorophenoxy)ethanamine has a molecular weight of 399.53 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trichlorophenoxy)ethanamine is sourced from PubChem (CID 67892827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).