N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine

C20H24Cl3NO3 — CID 66531776

IUPACN-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
SMILESCCOc1cc(CNCCCOC)c(Cl)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C20H24Cl3NO3/c1-3-26-19-10-14(12-24-8-5-9-25-2)18(23)11-20(19)27-13-15-16(21)6-4-7-17(15)22/h4,6-7,10-11,24H,3,5,8-9,12-13H2,1-2H3
InChIKeyLXOIQOJARAAOQN-UHFFFAOYSA-N
MW432.78 g/mol
LogP5.75
Rot. Bonds11

About N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine

N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine (PubChem CID 66531776) has the molecular formula C20H24Cl3NO3 and a molecular weight of 432.78 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
PubChem CID66531776
Molecular FormulaC20H24Cl3NO3
Molecular Weight432.78 g/mol
Exact Mass431.08
IUPAC NameN-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
SMILESCCOc1cc(CNCCCOC)c(Cl)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C20H24Cl3NO3/c1-3-26-19-10-14(12-24-8-5-9-25-2)18(23)11-20(19)27-13-15-16(21)6-4-7-17(15)22/h4,6-7,10-11,24H,3,5,8-9,12-13H2,1-2H3
InChIKeyLXOIQOJARAAOQN-UHFFFAOYSA-N
XLogP5.75
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.78
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66531655
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 66530902
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methoxyethanamine
CID 66531260
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66531690
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531741
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66532777
N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 66532498
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methoxyethanamine
CID 66530757
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopropanamine
CID 66531821
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66531772
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methylbutan-2-amine
CID 66531646
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66530663

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine (CID 66531776) is N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine is CCOc1cc(CNCCCOC)c(Cl)cc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine?
The InChIKey is LXOIQOJARAAOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl3NO3/c1-3-26-19-10-14(12-24-8-5-9-25-2)18(23)11-20(19)27-13-15-16(21)6-4-7-17(15)22/h4,6-7,10-11,24H,3,5,8-9,12-13H2,1-2H3.
What are the key properties of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine?
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine has a molecular weight of 432.78 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 66531776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).