(3R)-3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-4-methylsulfanylbutan-1-ol

C13H20BrNOS — CID 99849156

IUPAC(3R)-3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-4-methylsulfanylbutan-1-ol
SMILESCSC[C@@H](CCO)N[C@H](C)c1ccccc1Br
InChIInChI=1S/C13H20BrNOS/c1-10(12-5-3-4-6-13(12)14)15-11(7-8-16)9-17-2/h3-6,10-11,15-16H,7-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyHUGRIPKOJPJTLL-GHMZBOCLSA-N
MW318.28 g/mol
LogP3.21
Rot. Bonds7

About (3R)-3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-4-methylsulfanylbutan-1-ol

(3R)-3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-4-methylsulfanylbutan-1-ol (PubChem CID 99849156) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is (3R)-3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name(3R)-3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-4-methylsulfanylbutan-1-ol
PubChem CID99849156
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Name(3R)-3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-4-methylsulfanylbutan-1-ol
SMILESCSC[C@@H](CCO)N[C@H](C)c1ccccc1Br
InChIInChI=1S/C13H20BrNOS/c1-10(12-5-3-4-6-13(12)14)15-11(7-8-16)9-17-2/h3-6,10-11,15-16H,7-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyHUGRIPKOJPJTLL-GHMZBOCLSA-N
XLogP3.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine
CID 81383471
N-[1-(2-bromophenyl)ethyl]hexan-3-amine
CID 63477080
3-[1-(furan-2-yl)ethylamino]-4-methylsulfanylbutan-1-ol
CID 115723211
3-(2-bromophenyl)-3-(methylamino)propan-1-ol
CID 64815328
N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine
CID 81383315
3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid
CID 81383676
N-[1-(2-bromophenyl)ethyl]hex-5-en-2-amine
CID 104655434
N-[1-(2-bromophenyl)ethyl]-3-methylbutan-2-amine
CID 43131330
2-[1-[1-(2-bromophenyl)ethylamino]propyl]phenol
CID 43680009
N-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine
CID 115893189
3-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentanenitrile
CID 81383586
N-[(1R)-1-(2-bromophenyl)ethyl]-1-(2-methylphenyl)ethanamine
CID 81378592

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-4-methylsulfanylbutan-1-ol?
The IUPAC name of (3R)-3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-4-methylsulfanylbutan-1-ol (CID 99849156) is (3R)-3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for (3R)-3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for (3R)-3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-4-methylsulfanylbutan-1-ol is CSC[C@@H](CCO)N[C@H](C)c1ccccc1Br.
What is the InChIKey of (3R)-3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-4-methylsulfanylbutan-1-ol?
The InChIKey is HUGRIPKOJPJTLL-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-10(12-5-3-4-6-13(12)14)15-11(7-8-16)9-17-2/h3-6,10-11,15-16H,7-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of (3R)-3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-4-methylsulfanylbutan-1-ol?
(3R)-3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-4-methylsulfanylbutan-1-ol has a molecular weight of 318.28 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 99849156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).