1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol

C11H18BrNO2S — CID 60971110

IUPAC1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CNCc1cc(Br)cs1
InChIInChI=1S/C11H18BrNO2S/c1-8(2)15-6-10(14)4-13-5-11-3-9(12)7-16-11/h3,7-8,10,13-14H,4-6H2,1-2H3
InChIKeyHSXKDHZVUCRKNT-UHFFFAOYSA-N
MW308.24 g/mol
LogP2.39
Rot. Bonds7

About 1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol

1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol (PubChem CID 60971110) has the molecular formula C11H18BrNO2S and a molecular weight of 308.24 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol
PubChem CID60971110
Molecular FormulaC11H18BrNO2S
Molecular Weight308.24 g/mol
Exact Mass307.02
IUPAC Name1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CNCc1cc(Br)cs1
InChIInChI=1S/C11H18BrNO2S/c1-8(2)15-6-10(14)4-13-5-11-3-9(12)7-16-11/h3,7-8,10,13-14H,4-6H2,1-2H3
InChIKeyHSXKDHZVUCRKNT-UHFFFAOYSA-N
XLogP2.39
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60970520
1-[(4-bromothiophen-2-yl)methylamino]propan-2-ol
CID 43392242
1-[(4-bromothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 111422036
1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 61401180
1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60970678
1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol
CID 115621916
N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 78966671
(2R)-1-[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]amino]-3-propan-2-yloxypropan-2-ol
CID 38999921
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate
CID 103492011
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate
CID 103491693
1-[(5-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60743812
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073012

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol (CID 60971110) is 1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)CNCc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is HSXKDHZVUCRKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO2S/c1-8(2)15-6-10(14)4-13-5-11-3-9(12)7-16-11/h3,7-8,10,13-14H,4-6H2,1-2H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol?
1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 308.24 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 60971110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).