N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine

C19H23BrClNO2 — CID 66534333

IUPACN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
SMILESCCC(C)NCc1cc(OC)c(OCc2ccccc2Cl)cc1Br
InChIInChI=1S/C19H23BrClNO2/c1-4-13(2)22-11-15-9-18(23-3)19(10-16(15)20)24-12-14-7-5-6-8-17(14)21/h5-10,13,22H,4,11-12H2,1-3H3
InChIKeyRWBPEBUVAGIOHB-UHFFFAOYSA-N
MW412.76 g/mol
LogP5.58
Rot. Bonds8

About N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine (PubChem CID 66534333) has the molecular formula C19H23BrClNO2 and a molecular weight of 412.76 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
PubChem CID66534333
Molecular FormulaC19H23BrClNO2
Molecular Weight412.76 g/mol
Exact Mass411.06
IUPAC NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
SMILESCCC(C)NCc1cc(OC)c(OCc2ccccc2Cl)cc1Br
InChIInChI=1S/C19H23BrClNO2/c1-4-13(2)22-11-15-9-18(23-3)19(10-16(15)20)24-12-14-7-5-6-8-17(14)21/h5-10,13,22H,4,11-12H2,1-3H3
InChIKeyRWBPEBUVAGIOHB-UHFFFAOYSA-N
XLogP5.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.76
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 66535051
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717039
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66532650
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291377
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66544818
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 66533142
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534455
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
CID 66545053
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66533264
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534332
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66534294
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66544823

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine?
The IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine (CID 66534333) is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine?
The canonical SMILES for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine is CCC(C)NCc1cc(OC)c(OCc2ccccc2Cl)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine?
The InChIKey is RWBPEBUVAGIOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrClNO2/c1-4-13(2)22-11-15-9-18(23-3)19(10-16(15)20)24-12-14-7-5-6-8-17(14)21/h5-10,13,22H,4,11-12H2,1-3H3.
What are the key properties of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine?
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine has a molecular weight of 412.76 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine is sourced from PubChem (CID 66534333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).