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

C21H26Cl3NO2 — CID 66531646

IUPACN-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methylbutan-2-amine
SMILESCCOc1cc(CNC(C)(C)CC)c(Cl)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H26Cl3NO2/c1-5-21(3,4)25-12-14-10-19(26-6-2)20(11-18(14)24)27-13-15-16(22)8-7-9-17(15)23/h7-11,25H,5-6,12-13H2,1-4H3
InChIKeyDMQIIAVHGHRJTQ-UHFFFAOYSA-N
MW430.80 g/mol
LogP6.90
Rot. Bonds9

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

N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methylbutan-2-amine (PubChem CID 66531646) has the molecular formula C21H26Cl3NO2 and a molecular weight of 430.80 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methylbutan-2-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methylbutan-2-amine
PubChem CID66531646
Molecular FormulaC21H26Cl3NO2
Molecular Weight430.80 g/mol
Exact Mass429.10
IUPAC NameN-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methylbutan-2-amine
SMILESCCOc1cc(CNC(C)(C)CC)c(Cl)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H26Cl3NO2/c1-5-21(3,4)25-12-14-10-19(26-6-2)20(11-18(14)24)27-13-15-16(22)8-7-9-17(15)23/h7-11,25H,5-6,12-13H2,1-4H3
InChIKeyDMQIIAVHGHRJTQ-UHFFFAOYSA-N
XLogP6.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.80
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopropanamine
CID 66531821
2,4-dichloro-N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540853
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]-3-methoxypropan-1-amine
CID 66531776
4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540824
5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66531655
2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 66530003
2,4-dichloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540623
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66533313
N-[(2,6-dichlorophenyl)methyl]-2-methylbutan-2-amine;hydrochloride
CID 17206538
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 66532227
4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid
CID 66540688

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methylbutan-2-amine?
The IUPAC name of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methylbutan-2-amine (CID 66531646) is N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methylbutan-2-amine.
What is the SMILES notation for N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methylbutan-2-amine?
The canonical SMILES for N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methylbutan-2-amine is CCOc1cc(CNC(C)(C)CC)c(Cl)cc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methylbutan-2-amine?
The InChIKey is DMQIIAVHGHRJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl3NO2/c1-5-21(3,4)25-12-14-10-19(26-6-2)20(11-18(14)24)27-13-15-16(22)8-7-9-17(15)23/h7-11,25H,5-6,12-13H2,1-4H3.
What are the key properties of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methylbutan-2-amine?
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methylbutan-2-amine has a molecular weight of 430.80 g/mol, XLogP of 6.90, 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]-2-methylbutan-2-amine is sourced from PubChem (CID 66531646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).