(1R)-N-[[4-(2-methylpropoxy)phenyl]methyl]-2-[(S)-methylsulfinyl]-1-phenylethanamine

C20H27NO2S — CID 97347478

IUPAC(1R)-N-[[4-(2-methylpropoxy)phenyl]methyl]-2-[(S)-methylsulfinyl]-1-phenylethanamine
SMILESCC(C)COc1ccc(CN[C@@H](C[S@](C)=O)c2ccccc2)cc1
InChIInChI=1S/C20H27NO2S/c1-16(2)14-23-19-11-9-17(10-12-19)13-21-20(15-24(3)22)18-7-5-4-6-8-18/h4-12,16,20-21H,13-15H2,1-3H3/t20-,24-/m0/s1
InChIKeyLYBVSHZMABSEBV-RDPSFJRHSA-N
MW345.51 g/mol
LogP3.93
Rot. Bonds9

About (1R)-N-[[4-(2-methylpropoxy)phenyl]methyl]-2-[(S)-methylsulfinyl]-1-phenylethanamine

(1R)-N-[[4-(2-methylpropoxy)phenyl]methyl]-2-[(S)-methylsulfinyl]-1-phenylethanamine (PubChem CID 97347478) has the molecular formula C20H27NO2S and a molecular weight of 345.51 g/mol. Its IUPAC name is (1R)-N-[[4-(2-methylpropoxy)phenyl]methyl]-2-[(S)-methylsulfinyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1R)-N-[[4-(2-methylpropoxy)phenyl]methyl]-2-[(S)-methylsulfinyl]-1-phenylethanamine
PubChem CID97347478
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC Name(1R)-N-[[4-(2-methylpropoxy)phenyl]methyl]-2-[(S)-methylsulfinyl]-1-phenylethanamine
SMILESCC(C)COc1ccc(CN[C@@H](C[S@](C)=O)c2ccccc2)cc1
InChIInChI=1S/C20H27NO2S/c1-16(2)14-23-19-11-9-17(10-12-19)13-21-20(15-24(3)22)18-7-5-4-6-8-18/h4-12,16,20-21H,13-15H2,1-3H3/t20-,24-/m0/s1
InChIKeyLYBVSHZMABSEBV-RDPSFJRHSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[4-(2-methylpropoxy)phenyl]methylamino]-2-phenylacetic acid
CID 120510362
(2S)-2-[[4-(2-methylpropoxy)phenyl]methylamino]-2-phenylacetic acid
CID 120511819
N-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylmethanamine
CID 39369134
2-[(4-butoxyphenyl)methylamino]-2-phenylethanol
CID 119134482
(1S)-N-[(4-ethoxyphenyl)methyl]-1-phenylethanamine
CID 927372
N-[(4-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156102
3-[4-(2-methylpropoxy)phenyl]-2-phenylpropanoic acid
CID 82160480
(1S)-1-phenyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
CID 7145250
N-(2-methylpropoxy)-1-(4-phenylmethoxyphenyl)methanamine
CID 82710597
N-benzyl-4-(2-methylpropoxy)benzenesulfonamide
CID 826388
1-phenyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 17156015
3-methyl-N-[(4-methylphenyl)methyl]-1-phenylbutan-1-amine
CID 43080193

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[4-(2-methylpropoxy)phenyl]methyl]-2-[(S)-methylsulfinyl]-1-phenylethanamine?
The IUPAC name of (1R)-N-[[4-(2-methylpropoxy)phenyl]methyl]-2-[(S)-methylsulfinyl]-1-phenylethanamine (CID 97347478) is (1R)-N-[[4-(2-methylpropoxy)phenyl]methyl]-2-[(S)-methylsulfinyl]-1-phenylethanamine.
What is the SMILES notation for (1R)-N-[[4-(2-methylpropoxy)phenyl]methyl]-2-[(S)-methylsulfinyl]-1-phenylethanamine?
The canonical SMILES for (1R)-N-[[4-(2-methylpropoxy)phenyl]methyl]-2-[(S)-methylsulfinyl]-1-phenylethanamine is CC(C)COc1ccc(CN[C@@H](C[S@](C)=O)c2ccccc2)cc1.
What is the InChIKey of (1R)-N-[[4-(2-methylpropoxy)phenyl]methyl]-2-[(S)-methylsulfinyl]-1-phenylethanamine?
The InChIKey is LYBVSHZMABSEBV-RDPSFJRHSA-N. The full InChI is InChI=1S/C20H27NO2S/c1-16(2)14-23-19-11-9-17(10-12-19)13-21-20(15-24(3)22)18-7-5-4-6-8-18/h4-12,16,20-21H,13-15H2,1-3H3/t20-,24-/m0/s1.
What are the key properties of (1R)-N-[[4-(2-methylpropoxy)phenyl]methyl]-2-[(S)-methylsulfinyl]-1-phenylethanamine?
(1R)-N-[[4-(2-methylpropoxy)phenyl]methyl]-2-[(S)-methylsulfinyl]-1-phenylethanamine has a molecular weight of 345.51 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[4-(2-methylpropoxy)phenyl]methyl]-2-[(S)-methylsulfinyl]-1-phenylethanamine is sourced from PubChem (CID 97347478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).