1-[(4-bromophenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol

C16H20BrNO2S — CID 86976023

IUPAC1-[(4-bromophenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESCN(Cc1ccc(Br)cc1)CC(O)COCc1cccs1
InChIInChI=1S/C16H20BrNO2S/c1-18(9-13-4-6-14(17)7-5-13)10-15(19)11-20-12-16-3-2-8-21-16/h2-8,15,19H,9-12H2,1H3
InChIKeyIDVJPODBTNEHMR-UHFFFAOYSA-N
MW370.31 g/mol
LogP3.52
Rot. Bonds8

About 1-[(4-bromophenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol

1-[(4-bromophenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 86976023) has the molecular formula C16H20BrNO2S and a molecular weight of 370.31 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID86976023
Molecular FormulaC16H20BrNO2S
Molecular Weight370.31 g/mol
Exact Mass369.04
IUPAC Name1-[(4-bromophenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESCN(Cc1ccc(Br)cc1)CC(O)COCc1cccs1
InChIInChI=1S/C16H20BrNO2S/c1-18(9-13-4-6-14(17)7-5-13)10-15(19)11-20-12-16-3-2-8-21-16/h2-8,15,19H,9-12H2,1H3
InChIKeyIDVJPODBTNEHMR-UHFFFAOYSA-N
XLogP3.52
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxyphenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 17471420
(2S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 26007241
1-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 111427544
(2R)-1-[methyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 129369879
1-[1-cyclopropylethyl(methyl)amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 110884814
1-[benzyl(furan-2-ylmethyl)amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 55346175
1-[(4-bromophenyl)methyl-methylamino]-3-phenylpropan-2-ol
CID 112810893
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 3962656
1-[methyl-(2-methylsulfanylcyclopentyl)amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 111490299
1-[(4-methylphenyl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 60632328
4-[1-[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylamino]ethyl]benzenesulfonamide
CID 78827659
1-ethoxy-3-[propan-2-yl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 63932948

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-[(4-bromophenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 86976023) is 1-[(4-bromophenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-[(4-bromophenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-[(4-bromophenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol is CN(Cc1ccc(Br)cc1)CC(O)COCc1cccs1.
What is the InChIKey of 1-[(4-bromophenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is IDVJPODBTNEHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2S/c1-18(9-13-4-6-14(17)7-5-13)10-15(19)11-20-12-16-3-2-8-21-16/h2-8,15,19H,9-12H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
1-[(4-bromophenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 370.31 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 86976023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).