(1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine

C16H17BrClNO — CID 106861964

IUPAC(1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine
SMILESCc1ccc(COc2cc(Br)ccc2[C@H](C)N)c(Cl)c1
InChIInChI=1S/C16H17BrClNO/c1-10-3-4-12(15(18)7-10)9-20-16-8-13(17)5-6-14(16)11(2)19/h3-8,11H,9,19H2,1-2H3/t11-/m0/s1
InChIKeyAFBOYVFLZZJUAT-NSHDSACASA-N
MW354.68 g/mol
LogP5.01
Rot. Bonds4

About (1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine

(1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine (PubChem CID 106861964) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is (1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine
PubChem CID106861964
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name(1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine
SMILESCc1ccc(COc2cc(Br)ccc2[C@H](C)N)c(Cl)c1
InChIInChI=1S/C16H17BrClNO/c1-10-3-4-12(15(18)7-10)9-20-16-8-13(17)5-6-14(16)11(2)19/h3-8,11H,9,19H2,1-2H3/t11-/m0/s1
InChIKeyAFBOYVFLZZJUAT-NSHDSACASA-N
XLogP5.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[2-[(4-bromo-2-chlorophenyl)methoxy]-4-methylphenyl]ethanamine
CID 104862274
(1S)-1-[4-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 102947145
(1S)-1-[2-[(4-bromo-2-chlorophenyl)methoxy]-4-fluorophenyl]ethanamine
CID 104862272
(1S)-1-[2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine
CID 106861855
(1S)-1-[4-bromo-2-[(2,5-dichlorophenyl)methoxy]phenyl]ethanamine
CID 102947100
(1R)-1-[4-bromo-2-[(4-bromo-2-chlorophenyl)methoxy]phenyl]ethanol
CID 102948801
(1R)-1-[4-bromo-2-[(5-chloro-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 103046500
(1R)-1-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]ethanamine
CID 78944107
1-[2-[(2-chloro-4-methylphenyl)methoxy]-5-fluorophenyl]ethanamine
CID 106861888
(1R)-1-[4-bromo-2-[(2-bromophenyl)methoxy]phenyl]ethanamine
CID 102946671
(1R)-1-[2-[(2-bromo-4-fluorophenyl)methoxy]-4-methylphenyl]ethanamine
CID 78947233
(1S)-1-[4-[(2-chloro-4-methylphenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107718907

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine (CID 106861964) is (1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine is Cc1ccc(COc2cc(Br)ccc2[C@H](C)N)c(Cl)c1.
What is the InChIKey of (1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine?
The InChIKey is AFBOYVFLZZJUAT-NSHDSACASA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-10-3-4-12(15(18)7-10)9-20-16-8-13(17)5-6-14(16)11(2)19/h3-8,11H,9,19H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine?
(1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine has a molecular weight of 354.68 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 106861964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).