1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol

C12H20BrNO2S — CID 60744071

IUPAC1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol
SMILESCC(C)COCC(O)CNCc1ccc(Br)s1
InChIInChI=1S/C12H20BrNO2S/c1-9(2)7-16-8-10(15)5-14-6-11-3-4-12(13)17-11/h3-4,9-10,14-15H,5-8H2,1-2H3
InChIKeyCHGTUILYISENEE-UHFFFAOYSA-N
MW322.27 g/mol
LogP2.63
Rot. Bonds8

About 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol

1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 60744071) has the molecular formula C12H20BrNO2S and a molecular weight of 322.27 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol
PubChem CID60744071
Molecular FormulaC12H20BrNO2S
Molecular Weight322.27 g/mol
Exact Mass321.04
IUPAC Name1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol
SMILESCC(C)COCC(O)CNCc1ccc(Br)s1
InChIInChI=1S/C12H20BrNO2S/c1-9(2)7-16-8-10(15)5-14-6-11-3-4-12(13)17-11/h3-4,9-10,14-15H,5-8H2,1-2H3
InChIKeyCHGTUILYISENEE-UHFFFAOYSA-N
XLogP2.63
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60743812
1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol
CID 60743700
(2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol
CID 61149712
1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol
CID 60744441
1-amino-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol
CID 115121348
methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
CID 115123338
1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol
CID 60744187
N-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 63983195
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 61484771
methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate
CID 103241115
2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid
CID 115250321

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol (CID 60744071) is 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol is CC(C)COCC(O)CNCc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is CHGTUILYISENEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO2S/c1-9(2)7-16-8-10(15)5-14-6-11-3-4-12(13)17-11/h3-4,9-10,14-15H,5-8H2,1-2H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol?
1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 322.27 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 60744071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).