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

C20H24Cl3NO2 — CID 66531772

IUPACN-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
SMILESCCOc1cc(CNC(C)CC)c(Cl)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C20H24Cl3NO2/c1-4-13(3)24-11-14-9-19(25-5-2)20(10-18(14)23)26-12-15-16(21)7-6-8-17(15)22/h6-10,13,24H,4-5,11-12H2,1-3H3
InChIKeyOBTGXQUGONHKDD-UHFFFAOYSA-N
MW416.78 g/mol
LogP6.51
Rot. Bonds9

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

N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine (PubChem CID 66531772) has the molecular formula C20H24Cl3NO2 and a molecular weight of 416.78 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
PubChem CID66531772
Molecular FormulaC20H24Cl3NO2
Molecular Weight416.78 g/mol
Exact Mass415.09
IUPAC NameN-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
SMILESCCOc1cc(CNC(C)CC)c(Cl)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C20H24Cl3NO2/c1-4-13(3)24-11-14-9-19(25-5-2)20(10-18(14)23)26-12-15-16(21)7-6-8-17(15)22/h6-10,13,24H,4-5,11-12H2,1-3H3
InChIKeyOBTGXQUGONHKDD-UHFFFAOYSA-N
XLogP6.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.78
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 66532430
N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 66532416
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]-2-methylbutan-2-amine
CID 66531646
2,4-dichloro-N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540853
(2S)-N-[[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine
CID 51988595
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66531776
5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66531655
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66532650
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 54855338
2-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 66530649
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66533264

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine?
The IUPAC name of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine (CID 66531772) is N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine.
What is the SMILES notation for N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine?
The canonical SMILES for N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine is CCOc1cc(CNC(C)CC)c(Cl)cc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine?
The InChIKey is OBTGXQUGONHKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl3NO2/c1-4-13(3)24-11-14-9-19(25-5-2)20(10-18(14)23)26-12-15-16(21)7-6-8-17(15)22/h6-10,13,24H,4-5,11-12H2,1-3H3.
What are the key properties of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine?
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine has a molecular weight of 416.78 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine is sourced from PubChem (CID 66531772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).