3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol

C9H13Br2NOS — CID 102837210

IUPAC3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol
SMILESCC(CCO)NCc1cc(Br)c(Br)s1
InChIInChI=1S/C9H13Br2NOS/c1-6(2-3-13)12-5-7-4-8(10)9(11)14-7/h4,6,12-13H,2-3,5H2,1H3
InChIKeyWDVWJFAQPQCQJZ-UHFFFAOYSA-N
MW343.08 g/mol
LogP3.13
Rot. Bonds5

About 3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol

3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol (PubChem CID 102837210) has the molecular formula C9H13Br2NOS and a molecular weight of 343.08 g/mol. Its IUPAC name is 3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol
PubChem CID102837210
Molecular FormulaC9H13Br2NOS
Molecular Weight343.08 g/mol
Exact Mass340.91
IUPAC Name3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol
SMILESCC(CCO)NCc1cc(Br)c(Br)s1
InChIInChI=1S/C9H13Br2NOS/c1-6(2-3-13)12-5-7-4-8(10)9(11)14-7/h4,6,12-13H,2-3,5H2,1H3
InChIKeyWDVWJFAQPQCQJZ-UHFFFAOYSA-N
XLogP3.13
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.08
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-5-methylthiophen-2-yl)methylamino]pentan-1-ol
CID 102836538
4-N-[(4,5-dibromothiophen-2-yl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
CID 102830415
N-[(4,5-dibromothiophen-2-yl)methyl]-4-methylhexan-2-amine
CID 102836205
2-[(4,5-dibromothiophen-2-yl)methylamino]propane-1,3-diol
CID 102836172
N-[(4,5-dibromothiophen-2-yl)methyl]-1-ethylsulfanylpropan-2-amine
CID 102837684
(2S)-2-[(5-bromo-4-methylthiophen-2-yl)methylamino]propan-1-ol
CID 103778243
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]propan-1-ol
CID 102831611
N-[(4-bromo-5-methylthiophen-2-yl)methyl]pentan-2-amine
CID 102830099
2-[(4,5-dibromothiophen-2-yl)methylamino]-N,N-dimethylpropanamide
CID 102831700
N-[(4-bromo-5-methoxythiophen-2-yl)methyl]pentan-2-amine
CID 115750295
1,1-dicyclopropyl-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102830980
(3R)-3-(1,3-thiazol-5-ylmethylamino)butan-1-ol
CID 103854616

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol?
The IUPAC name of 3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol (CID 102837210) is 3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol.
What is the SMILES notation for 3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol?
The canonical SMILES for 3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol is CC(CCO)NCc1cc(Br)c(Br)s1.
What is the InChIKey of 3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol?
The InChIKey is WDVWJFAQPQCQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br2NOS/c1-6(2-3-13)12-5-7-4-8(10)9(11)14-7/h4,6,12-13H,2-3,5H2,1H3.
What are the key properties of 3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol?
3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol has a molecular weight of 343.08 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol is sourced from PubChem (CID 102837210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).