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

C13H22BrNO3S — CID 60970520

IUPAC1-[(4-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
SMILESCC(C)OCCOCC(O)CNCc1cc(Br)cs1
InChIInChI=1S/C13H22BrNO3S/c1-10(2)18-4-3-17-8-12(16)6-15-7-13-5-11(14)9-19-13/h5,9-10,12,15-16H,3-4,6-8H2,1-2H3
InChIKeyQJUCLGWYNXSJGU-UHFFFAOYSA-N
MW352.29 g/mol
LogP2.40
Rot. Bonds10

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

1-[(4-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol (PubChem CID 60970520) has the molecular formula C13H22BrNO3S and a molecular weight of 352.29 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
PubChem CID60970520
Molecular FormulaC13H22BrNO3S
Molecular Weight352.29 g/mol
Exact Mass351.05
IUPAC Name1-[(4-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
SMILESCC(C)OCCOCC(O)CNCc1cc(Br)cs1
InChIInChI=1S/C13H22BrNO3S/c1-10(2)18-4-3-17-8-12(16)6-15-7-13-5-11(14)9-19-13/h5,9-10,12,15-16H,3-4,6-8H2,1-2H3
InChIKeyQJUCLGWYNXSJGU-UHFFFAOYSA-N
XLogP2.40
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 60971110
1-[(5-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60743812
1-(2-propan-2-yloxyethoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60633221
1-[(4-bromothiophen-2-yl)methylamino]propan-2-ol
CID 43392242
1-[(4-bromothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 111422036
1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol
CID 115621916
2-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]phenol
CID 114331941
1-[(2,5-difluorophenyl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 63794811
1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60970678
1-[(3-methoxyphenyl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60632107
N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 78966671
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate
CID 103492011

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol (CID 60970520) is 1-[(4-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol is CC(C)OCCOCC(O)CNCc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol?
The InChIKey is QJUCLGWYNXSJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO3S/c1-10(2)18-4-3-17-8-12(16)6-15-7-13-5-11(14)9-19-13/h5,9-10,12,15-16H,3-4,6-8H2,1-2H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol?
1-[(4-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol has a molecular weight of 352.29 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol is sourced from PubChem (CID 60970520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).