(1S)-1-(5-bromofuran-2-yl)-3-methylbutan-1-amine;hydrochloride

C9H15BrClNO — CID 171219563

IUPAC(1S)-1-(5-bromofuran-2-yl)-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)C[C@H](N)c1ccc(Br)o1.Cl
InChIInChI=1S/C9H14BrNO.ClH/c1-6(2)5-7(11)8-3-4-9(10)12-8;/h3-4,6-7H,5,11H2,1-2H3;1H/t7-;/m0./s1
InChIKeyUEKBNUPKGMFDBL-FJXQXJEOSA-N
MW268.58 g/mol
LogP3.51
Rot. Bonds3

About (1S)-1-(5-bromofuran-2-yl)-3-methylbutan-1-amine;hydrochloride

(1S)-1-(5-bromofuran-2-yl)-3-methylbutan-1-amine;hydrochloride (PubChem CID 171219563) has the molecular formula C9H15BrClNO and a molecular weight of 268.58 g/mol. Its IUPAC name is (1S)-1-(5-bromofuran-2-yl)-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(5-bromofuran-2-yl)-3-methylbutan-1-amine;hydrochloride
PubChem CID171219563
Molecular FormulaC9H15BrClNO
Molecular Weight268.58 g/mol
Exact Mass267.00
IUPAC Name(1S)-1-(5-bromofuran-2-yl)-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)C[C@H](N)c1ccc(Br)o1.Cl
InChIInChI=1S/C9H14BrNO.ClH/c1-6(2)5-7(11)8-3-4-9(10)12-8;/h3-4,6-7H,5,11H2,1-2H3;1H/t7-;/m0./s1
InChIKeyUEKBNUPKGMFDBL-FJXQXJEOSA-N
XLogP3.51
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.58
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(5-bromofuran-2-yl)butan-1-amine;hydrochloride
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(1S)-1-(5-bromofuran-2-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
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3-amino-3-(5-bromofuran-2-yl)propanoic acid
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1-(5-bromofuran-2-yl)-2-(5-ethylthiophen-2-yl)ethanamine
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CID 86263007
1-(5-bromofuran-2-yl)-2-(2-methyltetrazol-5-yl)ethanamine
CID 107064809

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-bromofuran-2-yl)-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(5-bromofuran-2-yl)-3-methylbutan-1-amine;hydrochloride (CID 171219563) is (1S)-1-(5-bromofuran-2-yl)-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(5-bromofuran-2-yl)-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(5-bromofuran-2-yl)-3-methylbutan-1-amine;hydrochloride is CC(C)C[C@H](N)c1ccc(Br)o1.Cl.
What is the InChIKey of (1S)-1-(5-bromofuran-2-yl)-3-methylbutan-1-amine;hydrochloride?
The InChIKey is UEKBNUPKGMFDBL-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H14BrNO.ClH/c1-6(2)5-7(11)8-3-4-9(10)12-8;/h3-4,6-7H,5,11H2,1-2H3;1H/t7-;/m0./s1.
What are the key properties of (1S)-1-(5-bromofuran-2-yl)-3-methylbutan-1-amine;hydrochloride?
(1S)-1-(5-bromofuran-2-yl)-3-methylbutan-1-amine;hydrochloride has a molecular weight of 268.58 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-bromofuran-2-yl)-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171219563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).