1-(5-bromo-2-butylsulfanylphenyl)ethanamine

C12H18BrNS — CID 82969612

IUPAC1-(5-bromo-2-butylsulfanylphenyl)ethanamine
SMILESCCCCSc1ccc(Br)cc1C(C)N
InChIInChI=1S/C12H18BrNS/c1-3-4-7-15-12-6-5-10(13)8-11(12)9(2)14/h5-6,8-9H,3-4,7,14H2,1-2H3
InChIKeyBUFMTLOFXVCWHR-UHFFFAOYSA-N
MW288.25 g/mol
LogP4.36
Rot. Bonds5

About 1-(5-bromo-2-butylsulfanylphenyl)ethanamine

1-(5-bromo-2-butylsulfanylphenyl)ethanamine (PubChem CID 82969612) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is 1-(5-bromo-2-butylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name1-(5-bromo-2-butylsulfanylphenyl)ethanamine
PubChem CID82969612
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Name1-(5-bromo-2-butylsulfanylphenyl)ethanamine
SMILESCCCCSc1ccc(Br)cc1C(C)N
InChIInChI=1S/C12H18BrNS/c1-3-4-7-15-12-6-5-10(13)8-11(12)9(2)14/h5-6,8-9H,3-4,7,14H2,1-2H3
InChIKeyBUFMTLOFXVCWHR-UHFFFAOYSA-N
XLogP4.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750896
(1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine
CID 63370280
3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 82970081
1-[4-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750897
5-bromo-2-decylsulfanylaniline
CID 55222801
5-bromo-2-octylsulfanylaniline
CID 43306029
3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol
CID 82969710
5-bromo-2-butylsulfanylbenzoic acid
CID 114896235
(1S)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 78937285
(1R)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 55220592
1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine
CID 82969994
(1R)-1-(4-bromo-2-heptoxyphenyl)ethanamine
CID 102946514

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-butylsulfanylphenyl)ethanamine?
The IUPAC name of 1-(5-bromo-2-butylsulfanylphenyl)ethanamine (CID 82969612) is 1-(5-bromo-2-butylsulfanylphenyl)ethanamine.
What is the SMILES notation for 1-(5-bromo-2-butylsulfanylphenyl)ethanamine?
The canonical SMILES for 1-(5-bromo-2-butylsulfanylphenyl)ethanamine is CCCCSc1ccc(Br)cc1C(C)N.
What is the InChIKey of 1-(5-bromo-2-butylsulfanylphenyl)ethanamine?
The InChIKey is BUFMTLOFXVCWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c1-3-4-7-15-12-6-5-10(13)8-11(12)9(2)14/h5-6,8-9H,3-4,7,14H2,1-2H3.
What are the key properties of 1-(5-bromo-2-butylsulfanylphenyl)ethanamine?
1-(5-bromo-2-butylsulfanylphenyl)ethanamine has a molecular weight of 288.25 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-butylsulfanylphenyl)ethanamine is sourced from PubChem (CID 82969612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).