N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline

C17H18BrCl2NO2 — CID 66542996

IUPACN-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline
SMILESCOc1cc(CNc2ccc(Cl)cc2Cl)c(Br)cc1OC(C)C
InChIInChI=1S/C17H18BrCl2NO2/c1-10(2)23-17-8-13(18)11(6-16(17)22-3)9-21-15-5-4-12(19)7-14(15)20/h4-8,10,21H,9H2,1-3H3
InChIKeyDHYSPZQHXSVDDR-UHFFFAOYSA-N
MW419.15 g/mol
LogP6.16
Rot. Bonds6

About N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline

N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline (PubChem CID 66542996) has the molecular formula C17H18BrCl2NO2 and a molecular weight of 419.15 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline
PubChem CID66542996
Molecular FormulaC17H18BrCl2NO2
Molecular Weight419.15 g/mol
Exact Mass416.99
IUPAC NameN-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline
SMILESCOc1cc(CNc2ccc(Cl)cc2Cl)c(Br)cc1OC(C)C
InChIInChI=1S/C17H18BrCl2NO2/c1-10(2)23-17-8-13(18)11(6-16(17)22-3)9-21-15-5-4-12(19)7-14(15)20/h4-8,10,21H,9H2,1-3H3
InChIKeyDHYSPZQHXSVDDR-UHFFFAOYSA-N
XLogP6.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.15
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66535631
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66544823
5-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66542843
4-bromo-2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 43410874
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-chloroaniline
CID 66544608
4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43774893
5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 39438809
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline
CID 66543288
(2-bromo-4-methoxy-5-propan-2-yloxyphenyl)methanamine
CID 16637954
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-chloropyridin-3-amine
CID 83163614
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66544716
1-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 66534188

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline?
The IUPAC name of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline (CID 66542996) is N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline.
What is the SMILES notation for N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline?
The canonical SMILES for N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline is COc1cc(CNc2ccc(Cl)cc2Cl)c(Br)cc1OC(C)C.
What is the InChIKey of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline?
The InChIKey is DHYSPZQHXSVDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrCl2NO2/c1-10(2)23-17-8-13(18)11(6-16(17)22-3)9-21-15-5-4-12(19)7-14(15)20/h4-8,10,21H,9H2,1-3H3.
What are the key properties of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline?
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline has a molecular weight of 419.15 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline is sourced from PubChem (CID 66542996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).