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

C8H13BrN2OS — CID 115121258

IUPAC1-amino-3-[(4-bromothiophen-2-yl)-methylamino]propan-2-ol
SMILESCN(CC(O)CN)c1cc(Br)cs1
InChIInChI=1S/C8H13BrN2OS/c1-11(4-7(12)3-10)8-2-6(9)5-13-8/h2,5,7,12H,3-4,10H2,1H3
InChIKeyKXOCJBXBIKYBCZ-UHFFFAOYSA-N
MW265.18 g/mol
LogP1.27
Rot. Bonds4

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

1-amino-3-[(4-bromothiophen-2-yl)-methylamino]propan-2-ol (PubChem CID 115121258) has the molecular formula C8H13BrN2OS and a molecular weight of 265.18 g/mol. Its IUPAC name is 1-amino-3-[(4-bromothiophen-2-yl)-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[(4-bromothiophen-2-yl)-methylamino]propan-2-ol
PubChem CID115121258
Molecular FormulaC8H13BrN2OS
Molecular Weight265.18 g/mol
Exact Mass263.99
IUPAC Name1-amino-3-[(4-bromothiophen-2-yl)-methylamino]propan-2-ol
SMILESCN(CC(O)CN)c1cc(Br)cs1
InChIInChI=1S/C8H13BrN2OS/c1-11(4-7(12)3-10)8-2-6(9)5-13-8/h2,5,7,12H,3-4,10H2,1H3
InChIKeyKXOCJBXBIKYBCZ-UHFFFAOYSA-N
XLogP1.27
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(4-bromothiophen-2-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 115252422
4-bromo-N-ethyl-N-methylthiophen-2-amine
CID 115259321
2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid
CID 115241127
4-bromo-N-methyl-N-(2-piperazin-1-ylpropyl)thiophen-2-amine
CID 115255664
4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid
CID 115220647
methyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate
CID 115232316
4-amino-1-[(5-bromothiophen-2-yl)-methylamino]butan-2-ol
CID 117039087
5-[[(4-bromothiophen-2-yl)-methylamino]methyl]-1H-pyrazol-3-amine
CID 117038672
1-amino-3-(5-chloro-2-fluoro-N-methylanilino)propan-2-ol
CID 115121269
N-(4-bromothiophen-2-yl)-N-methyl-2-sulfanylacetamide
CID 115167064
1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246460
4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 115221905

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(4-bromothiophen-2-yl)-methylamino]propan-2-ol?
The IUPAC name of 1-amino-3-[(4-bromothiophen-2-yl)-methylamino]propan-2-ol (CID 115121258) is 1-amino-3-[(4-bromothiophen-2-yl)-methylamino]propan-2-ol.
What is the SMILES notation for 1-amino-3-[(4-bromothiophen-2-yl)-methylamino]propan-2-ol?
The canonical SMILES for 1-amino-3-[(4-bromothiophen-2-yl)-methylamino]propan-2-ol is CN(CC(O)CN)c1cc(Br)cs1.
What is the InChIKey of 1-amino-3-[(4-bromothiophen-2-yl)-methylamino]propan-2-ol?
The InChIKey is KXOCJBXBIKYBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2OS/c1-11(4-7(12)3-10)8-2-6(9)5-13-8/h2,5,7,12H,3-4,10H2,1H3.
What are the key properties of 1-amino-3-[(4-bromothiophen-2-yl)-methylamino]propan-2-ol?
1-amino-3-[(4-bromothiophen-2-yl)-methylamino]propan-2-ol has a molecular weight of 265.18 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(4-bromothiophen-2-yl)-methylamino]propan-2-ol is sourced from PubChem (CID 115121258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).