(1S)-1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]ethanamine

C14H16BrNO2S — CID 78936514

IUPAC(1S)-1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]ethanamine
SMILESCOc1cc([C@H](C)N)ccc1OCc1ccc(Br)s1
InChIInChI=1S/C14H16BrNO2S/c1-9(16)10-3-5-12(13(7-10)17-2)18-8-11-4-6-14(15)19-11/h3-7,9H,8,16H2,1-2H3/t9-/m0/s1
InChIKeyAFALSQLGBMKOHP-VIFPVBQESA-N
MW342.26 g/mol
LogP4.12
Rot. Bonds5

About (1S)-1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]ethanamine

(1S)-1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]ethanamine (PubChem CID 78936514) has the molecular formula C14H16BrNO2S and a molecular weight of 342.26 g/mol. Its IUPAC name is (1S)-1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]ethanamine
PubChem CID78936514
Molecular FormulaC14H16BrNO2S
Molecular Weight342.26 g/mol
Exact Mass341.01
IUPAC Name(1S)-1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]ethanamine
SMILESCOc1cc([C@H](C)N)ccc1OCc1ccc(Br)s1
InChIInChI=1S/C14H16BrNO2S/c1-9(16)10-3-5-12(13(7-10)17-2)18-8-11-4-6-14(15)19-11/h3-7,9H,8,16H2,1-2H3/t9-/m0/s1
InChIKeyAFALSQLGBMKOHP-VIFPVBQESA-N
XLogP4.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-methoxy-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]ethanamine
CID 63021499
(1S)-1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]ethanamine
CID 78932669
1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]ethanamine
CID 50896740
1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethanamine
CID 16788840
1-[4-[(4-bromo-2-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine
CID 60877895
(1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine
CID 78930977
(1R)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethanamine
CID 30110379
(1S)-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanamine
CID 30078360
(1R)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]ethanamine
CID 80699992
(1R)-1-[4-[(5-bromothiophen-2-yl)methoxy]phenyl]propan-1-amine
CID 78937135
3-[(5-bromothiophen-2-yl)methoxy]-4-methoxybenzaldehyde
CID 24701994
(1R)-1-[4-(cyclopentylmethoxy)-3-methoxyphenyl]ethanamine
CID 55191148

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]ethanamine?
The IUPAC name of (1S)-1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]ethanamine (CID 78936514) is (1S)-1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]ethanamine is COc1cc([C@H](C)N)ccc1OCc1ccc(Br)s1.
What is the InChIKey of (1S)-1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]ethanamine?
The InChIKey is AFALSQLGBMKOHP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16BrNO2S/c1-9(16)10-3-5-12(13(7-10)17-2)18-8-11-4-6-14(15)19-11/h3-7,9H,8,16H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]ethanamine?
(1S)-1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]ethanamine has a molecular weight of 342.26 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]ethanamine is sourced from PubChem (CID 78936514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).