1-(5-bromothiophen-2-yl)butane-1,3-diamine

C8H13BrN2S — CID 116933230

IUPAC1-(5-bromothiophen-2-yl)butane-1,3-diamine
SMILESCC(N)CC(N)c1ccc(Br)s1
InChIInChI=1S/C8H13BrN2S/c1-5(10)4-6(11)7-2-3-8(9)12-7/h2-3,5-6H,4,10-11H2,1H3
InChIKeyKFTPQZRGZJVTBD-UHFFFAOYSA-N
MW249.18 g/mol
LogP2.25
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)butane-1,3-diamine

1-(5-bromothiophen-2-yl)butane-1,3-diamine (PubChem CID 116933230) has the molecular formula C8H13BrN2S and a molecular weight of 249.18 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)butane-1,3-diamine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)butane-1,3-diamine
PubChem CID116933230
Molecular FormulaC8H13BrN2S
Molecular Weight249.18 g/mol
Exact Mass248.00
IUPAC Name1-(5-bromothiophen-2-yl)butane-1,3-diamine
SMILESCC(N)CC(N)c1ccc(Br)s1
InChIInChI=1S/C8H13BrN2S/c1-5(10)4-6(11)7-2-3-8(9)12-7/h2-3,5-6H,4,10-11H2,1H3
InChIKeyKFTPQZRGZJVTBD-UHFFFAOYSA-N
XLogP2.25
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate
CID 62942196
1-(5-bromothiophen-2-yl)-1-N-methylpentane-1,4-diamine
CID 116949847
5-amino-5-(5-bromothiophen-2-yl)pentan-2-one
CID 116940683
2-amino-5-(5-bromothiophen-2-yl)hexan-3-ol
CID 83935038
2-bromo-5-(1-bromo-3-methylbutyl)thiophene
CID 63444379
(1S)-1-(5-bromothiophen-2-yl)-2-methylbutan-1-amine;hydrochloride
CID 171222535
(1S)-1-(5-bromothiophen-2-yl)butane-1,4-diamine;hydrochloride
CID 171222508
[(1S)-1-(5-bromothiophen-2-yl)ethyl]hydrazine
CID 93426787
methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate
CID 29059589
1-(5-bromothiophen-2-yl)-2-propan-2-ylpropane-1,3-diamine
CID 116945742
1-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 82308543
6-(5-bromothiophen-2-yl)heptane-3,4-diol
CID 83935051

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)butane-1,3-diamine?
The IUPAC name of 1-(5-bromothiophen-2-yl)butane-1,3-diamine (CID 116933230) is 1-(5-bromothiophen-2-yl)butane-1,3-diamine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)butane-1,3-diamine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)butane-1,3-diamine is CC(N)CC(N)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)butane-1,3-diamine?
The InChIKey is KFTPQZRGZJVTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2S/c1-5(10)4-6(11)7-2-3-8(9)12-7/h2-3,5-6H,4,10-11H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)butane-1,3-diamine?
1-(5-bromothiophen-2-yl)butane-1,3-diamine has a molecular weight of 249.18 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)butane-1,3-diamine is sourced from PubChem (CID 116933230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).