N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine

C13H20BrNS — CID 104863351

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
SMILESCCSCCCN[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNS/c1-3-16-10-4-9-15-11(2)12-5-7-13(14)8-6-12/h5-8,11,15H,3-4,9-10H2,1-2H3/t11-/m0/s1
InChIKeyKRGUXMSSBBAKRJ-NSHDSACASA-N
MW302.28 g/mol
LogP4.24
Rot. Bonds7

About N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine

N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine (PubChem CID 104863351) has the molecular formula C13H20BrNS and a molecular weight of 302.28 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
PubChem CID104863351
Molecular FormulaC13H20BrNS
Molecular Weight302.28 g/mol
Exact Mass301.05
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
SMILESCCSCCCN[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNS/c1-3-16-10-4-9-15-11(2)12-5-7-13(14)8-6-12/h5-8,11,15H,3-4,9-10H2,1-2H3/t11-/m0/s1
InChIKeyKRGUXMSSBBAKRJ-NSHDSACASA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 54.24
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

N-[1-(4-ethylphenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115666749
3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 115900079
3-ethylsulfanyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine
CID 116503707
N-[(1R)-1-(4-bromophenyl)ethyl]nonan-1-amine
CID 81359555
N-[1-(3,4-difluorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 113350434
(1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 104863352
N-[1-(4-bromophenyl)ethyl]-5-methylhexan-1-amine
CID 113287271
N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115899474
5-[[(1S)-1-(4-bromophenyl)ethyl]amino]pentan-1-ol
CID 81360207
N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 43286559
N-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine
CID 115693970
N-[(1R)-1-(4-bromophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 30111376

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine (CID 104863351) is N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine is CCSCCCN[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine?
The InChIKey is KRGUXMSSBBAKRJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H20BrNS/c1-3-16-10-4-9-15-11(2)12-5-7-13(14)8-6-12/h5-8,11,15H,3-4,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine?
N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine has a molecular weight of 302.28 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine is sourced from PubChem (CID 104863351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).