(1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine

C11H16BrNS — CID 104863352

IUPAC(1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine
SMILESCSCCN[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C11H16BrNS/c1-9(13-7-8-14-2)10-3-5-11(12)6-4-10/h3-6,9,13H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyXNEGQOOZNXJFNU-VIFPVBQESA-N
MW274.23 g/mol
LogP3.46
Rot. Bonds5

About (1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine

(1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine (PubChem CID 104863352) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine
PubChem CID104863352
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name(1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine
SMILESCSCCN[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C11H16BrNS/c1-9(13-7-8-14-2)10-3-5-11(12)6-4-10/h3-6,9,13H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyXNEGQOOZNXJFNU-VIFPVBQESA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.46
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

(1S)-N-(2-methylsulfanylethyl)-1-pyridin-4-ylethanamine
CID 104863435
N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 104863351
1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 81300970
N-[(1R)-1-(4-bromophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 30111376
5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol
CID 107706581
N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 43286559
N-[(1R)-1-(4-bromophenyl)ethyl]nonan-1-amine
CID 81359555
N-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 81359086
N-[1-(4-bromophenyl)ethyl]-5-methylhexan-1-amine
CID 113287271
N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide
CID 63981200
N-[1-(4-bromophenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62636249
N-[1-(4-fluorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43180866

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine?
The IUPAC name of (1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine (CID 104863352) is (1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine?
The canonical SMILES for (1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine is CSCCN[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine?
The InChIKey is XNEGQOOZNXJFNU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16BrNS/c1-9(13-7-8-14-2)10-3-5-11(12)6-4-10/h3-6,9,13H,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine?
(1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine has a molecular weight of 274.23 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine is sourced from PubChem (CID 104863352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).