(2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine

C13H21NOS — CID 97107440

IUPAC(2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine
SMILESCOc1ccccc1[C@H](C)NC[C@@H](C)SC
InChIInChI=1S/C13H21NOS/c1-10(16-4)9-14-11(2)12-7-5-6-8-13(12)15-3/h5-8,10-11,14H,9H2,1-4H3/t10-,11+/m1/s1
InChIKeyUJEDLHSDMKUVGC-MNOVXSKESA-N
MW239.38 g/mol
LogP3.10
Rot. Bonds6

About (2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine

(2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine (PubChem CID 97107440) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine
PubChem CID97107440
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name(2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine
SMILESCOc1ccccc1[C@H](C)NC[C@@H](C)SC
InChIInChI=1S/C13H21NOS/c1-10(16-4)9-14-11(2)12-7-5-6-8-13(12)15-3/h5-8,10-11,14H,9H2,1-4H3/t10-,11+/m1/s1
InChIKeyUJEDLHSDMKUVGC-MNOVXSKESA-N
XLogP3.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-phenylpropan-1-amine
CID 81397712
1-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]butan-2-ol
CID 81387138
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylpentan-1-amine
CID 81397104
methyl 3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 81387841
methyl 3-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 81387774
4-[1-(2-methoxyphenyl)ethylamino]-3-methylbutan-1-ol
CID 66092261
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 81396737
1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 43177778
N'-[1-(2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 60887758
1-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol
CID 81387448
2-amino-3-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]propanamide
CID 103257726
2-ethyl-N-[1-(2-methoxyphenyl)ethyl]-2-methylsulfanylbutan-1-amine
CID 103787189

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine?
The IUPAC name of (2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine (CID 97107440) is (2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for (2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine?
The canonical SMILES for (2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine is COc1ccccc1[C@H](C)NC[C@@H](C)SC.
What is the InChIKey of (2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine?
The InChIKey is UJEDLHSDMKUVGC-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21NOS/c1-10(16-4)9-14-11(2)12-7-5-6-8-13(12)15-3/h5-8,10-11,14H,9H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine?
(2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine has a molecular weight of 239.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 97107440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).