1-[1-(3-bromo-4-methoxyphenyl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol

C17H22BrNO3S — CID 112799340

IUPAC1-[1-(3-bromo-4-methoxyphenyl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESCOc1ccc(C(C)NCC(O)COCc2cccs2)cc1Br
InChIInChI=1S/C17H22BrNO3S/c1-12(13-5-6-17(21-2)16(18)8-13)19-9-14(20)10-22-11-15-4-3-7-23-15/h3-8,12,14,19-20H,9-11H2,1-2H3
InChIKeyAAJGHTNRGXTAPD-UHFFFAOYSA-N
MW400.34 g/mol
LogP3.75
Rot. Bonds9

About 1-[1-(3-bromo-4-methoxyphenyl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol

1-[1-(3-bromo-4-methoxyphenyl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 112799340) has the molecular formula C17H22BrNO3S and a molecular weight of 400.34 g/mol. Its IUPAC name is 1-[1-(3-bromo-4-methoxyphenyl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[1-(3-bromo-4-methoxyphenyl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID112799340
Molecular FormulaC17H22BrNO3S
Molecular Weight400.34 g/mol
Exact Mass399.05
IUPAC Name1-[1-(3-bromo-4-methoxyphenyl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESCOc1ccc(C(C)NCC(O)COCc2cccs2)cc1Br
InChIInChI=1S/C17H22BrNO3S/c1-12(13-5-6-17(21-2)16(18)8-13)19-9-14(20)10-22-11-15-4-3-7-23-15/h3-8,12,14,19-20H,9-11H2,1-2H3
InChIKeyAAJGHTNRGXTAPD-UHFFFAOYSA-N
XLogP3.75
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-3-methoxyanilino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 82860841
N-[3-[1-[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]ethyl]phenyl]benzamide
CID 112840104
1-(2-methoxyanilino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 60898787
1-(pentan-2-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 60634664
2-[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]-3-methylbutan-1-ol
CID 79248985
3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol
CID 65036741
1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81399004
1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methoxypropan-2-ol
CID 63928817
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol
CID 64912156
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine
CID 43734036
1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43769891

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-4-methoxyphenyl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-[1-(3-bromo-4-methoxyphenyl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 112799340) is 1-[1-(3-bromo-4-methoxyphenyl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-[1-(3-bromo-4-methoxyphenyl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-[1-(3-bromo-4-methoxyphenyl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol is COc1ccc(C(C)NCC(O)COCc2cccs2)cc1Br.
What is the InChIKey of 1-[1-(3-bromo-4-methoxyphenyl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is AAJGHTNRGXTAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3S/c1-12(13-5-6-17(21-2)16(18)8-13)19-9-14(20)10-22-11-15-4-3-7-23-15/h3-8,12,14,19-20H,9-11H2,1-2H3.
What are the key properties of 1-[1-(3-bromo-4-methoxyphenyl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
1-[1-(3-bromo-4-methoxyphenyl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 400.34 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-4-methoxyphenyl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 112799340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).