(1S)-1-[3-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine

C16H18BrNO2 — CID 63368413

IUPAC(1S)-1-[3-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine
SMILESCOc1ccc(COc2cccc([C@H](C)N)c2)cc1Br
InChIInChI=1S/C16H18BrNO2/c1-11(18)13-4-3-5-14(9-13)20-10-12-6-7-16(19-2)15(17)8-12/h3-9,11H,10,18H2,1-2H3/t11-/m0/s1
InChIKeyNGZUHVOWXQNCCF-NSHDSACASA-N
MW336.23 g/mol
LogP4.06
Rot. Bonds5

About (1S)-1-[3-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine

(1S)-1-[3-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine (PubChem CID 63368413) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is (1S)-1-[3-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine
PubChem CID63368413
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name(1S)-1-[3-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine
SMILESCOc1ccc(COc2cccc([C@H](C)N)c2)cc1Br
InChIInChI=1S/C16H18BrNO2/c1-11(18)13-4-3-5-14(9-13)20-10-12-6-7-16(19-2)15(17)8-12/h3-9,11H,10,18H2,1-2H3/t11-/m0/s1
InChIKeyNGZUHVOWXQNCCF-NSHDSACASA-N
XLogP4.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 78933056
1-[3-[(4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 60879205
2-bromo-1-methoxy-4-[(4-propan-2-ylphenoxy)methyl]benzene
CID 60673925
1-[3-[(3,4-difluorophenyl)methoxy]phenyl]ethanamine
CID 82918244
(1R)-1-[3-[(3,4-dichlorophenyl)methoxy]phenyl]ethanamine
CID 55190099
(1R)-1-[3-[(3-methylphenyl)methoxy]phenyl]ethanamine
CID 30123362
3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid
CID 45286749
[2-methoxy-5-[(3-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 65338351
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
(1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine
CID 78930977
2-bromo-4-[(2,6-dimethoxyphenoxy)methyl]-1-methoxybenzene
CID 60673478
(1S)-1-[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]ethanamine
CID 103037860

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine (CID 63368413) is (1S)-1-[3-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine is COc1ccc(COc2cccc([C@H](C)N)c2)cc1Br.
What is the InChIKey of (1S)-1-[3-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine?
The InChIKey is NGZUHVOWXQNCCF-NSHDSACASA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-11(18)13-4-3-5-14(9-13)20-10-12-6-7-16(19-2)15(17)8-12/h3-9,11H,10,18H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine?
(1S)-1-[3-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine has a molecular weight of 336.23 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 63368413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).