(2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine

C19H22BrCl2NO2 — CID 51991371

IUPAC(2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
SMILESCC[C@H](C)NCc1cc(Br)c(OCc2c(Cl)cccc2Cl)c(OC)c1
InChIInChI=1S/C19H22BrCl2NO2/c1-4-12(2)23-10-13-8-15(20)19(18(9-13)24-3)25-11-14-16(21)6-5-7-17(14)22/h5-9,12,23H,4,10-11H2,1-3H3/t12-/m0/s1
InChIKeyXEMQRKYGNCAILS-LBPRGKRZSA-N
MW447.20 g/mol
LogP6.23
Rot. Bonds8

About (2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine

(2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine (PubChem CID 51991371) has the molecular formula C19H22BrCl2NO2 and a molecular weight of 447.20 g/mol. Its IUPAC name is (2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
PubChem CID51991371
Molecular FormulaC19H22BrCl2NO2
Molecular Weight447.20 g/mol
Exact Mass445.02
IUPAC Name(2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
SMILESCC[C@H](C)NCc1cc(Br)c(OCc2c(Cl)cccc2Cl)c(OC)c1
InChIInChI=1S/C19H22BrCl2NO2/c1-4-12(2)23-10-13-8-15(20)19(18(9-13)24-3)25-11-14-16(21)6-5-7-17(14)22/h5-9,12,23H,4,10-11H2,1-3H3/t12-/m0/s1
InChIKeyXEMQRKYGNCAILS-LBPRGKRZSA-N
XLogP6.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.20
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine with MolForge

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Related Compounds

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291377
(2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996976
(2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51991300
(2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 124546867
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 60888896
(2S)-N-[[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine
CID 51988595
(2R)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51995336
(2S)-1-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996984
(2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 27235765
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 4716004
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 51995054

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine?
The IUPAC name of (2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine (CID 51991371) is (2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine?
The canonical SMILES for (2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine is CC[C@H](C)NCc1cc(Br)c(OCc2c(Cl)cccc2Cl)c(OC)c1.
What is the InChIKey of (2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine?
The InChIKey is XEMQRKYGNCAILS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22BrCl2NO2/c1-4-12(2)23-10-13-8-15(20)19(18(9-13)24-3)25-11-14-16(21)6-5-7-17(14)22/h5-9,12,23H,4,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine?
(2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine has a molecular weight of 447.20 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine is sourced from PubChem (CID 51991371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).