(1S,2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-(1-phenylpropan-2-ylamino)propane-1,3-diol;hydrochloride

C20H28ClNO2S — CID 70449518

IUPAC(1S,2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-(1-phenylpropan-2-ylamino)propane-1,3-diol;hydrochloride
SMILESCSc1ccc([C@](O)(NC(C)Cc2ccccc2)[C@@H](C)CO)cc1.Cl
InChIInChI=1S/C20H27NO2S.ClH/c1-15(14-22)20(23,18-9-11-19(24-3)12-10-18)21-16(2)13-17-7-5-4-6-8-17;/h4-12,15-16,21-23H,13-14H2,1-3H3;1H/t15-,16?,20-;/m0./s1
InChIKeyVCLIPGAPDMDBTJ-USEXXIFVSA-N
MW381.97 g/mol
LogP3.82
Rot. Bonds8

About (1S,2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-(1-phenylpropan-2-ylamino)propane-1,3-diol;hydrochloride

(1S,2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-(1-phenylpropan-2-ylamino)propane-1,3-diol;hydrochloride (PubChem CID 70449518) has the molecular formula C20H28ClNO2S and a molecular weight of 381.97 g/mol. Its IUPAC name is (1S,2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-(1-phenylpropan-2-ylamino)propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name(1S,2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-(1-phenylpropan-2-ylamino)propane-1,3-diol;hydrochloride
PubChem CID70449518
Molecular FormulaC20H28ClNO2S
Molecular Weight381.97 g/mol
Exact Mass381.15
IUPAC Name(1S,2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-(1-phenylpropan-2-ylamino)propane-1,3-diol;hydrochloride
SMILESCSc1ccc([C@](O)(NC(C)Cc2ccccc2)[C@@H](C)CO)cc1.Cl
InChIInChI=1S/C20H27NO2S.ClH/c1-15(14-22)20(23,18-9-11-19(24-3)12-10-18)21-16(2)13-17-7-5-4-6-8-17;/h4-12,15-16,21-23H,13-14H2,1-3H3;1H/t15-,16?,20-;/m0./s1
InChIKeyVCLIPGAPDMDBTJ-USEXXIFVSA-N
XLogP3.82
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.97
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-N-(2-phenylpropan-2-yl)propan-2-amine
CID 22460109
(2S)-N-ethyl-1-(4-methylsulfanylphenyl)propan-2-amine;hydrochloride
CID 69223599
(1-phenylpropan-2-ylamino)methanol
CID 54463712
(2S)-3-phenyl-2-(1-phenylpropan-2-ylamino)propan-1-ol
CID 107862363
2-(butan-2-ylamino)-2-(4-methylsulfanylphenyl)propan-1-ol
CID 61048813
(1S,2R)-1-amino-1-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171270436
(2S,4R,6S)-2,4,6-trimethyl-7-phenylheptan-1-ol
CID 15830826
1-(4-methylsulfanylphenyl)-2-phenylethanamine
CID 79217379
2,4,4-trimethyl-N-(1-phenylpropan-2-yl)pentan-2-amine
CID 114989797
4-methylsulfanyl-N-(1-phenylbutan-2-yl)aniline
CID 79007433
(1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol
CID 11301148
(2S)-2-phenyl-2-(1-phenylpropan-2-ylamino)ethanol
CID 107862161

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-(1-phenylpropan-2-ylamino)propane-1,3-diol;hydrochloride?
The IUPAC name of (1S,2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-(1-phenylpropan-2-ylamino)propane-1,3-diol;hydrochloride (CID 70449518) is (1S,2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-(1-phenylpropan-2-ylamino)propane-1,3-diol;hydrochloride.
What is the SMILES notation for (1S,2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-(1-phenylpropan-2-ylamino)propane-1,3-diol;hydrochloride?
The canonical SMILES for (1S,2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-(1-phenylpropan-2-ylamino)propane-1,3-diol;hydrochloride is CSc1ccc([C@](O)(NC(C)Cc2ccccc2)[C@@H](C)CO)cc1.Cl.
What is the InChIKey of (1S,2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-(1-phenylpropan-2-ylamino)propane-1,3-diol;hydrochloride?
The InChIKey is VCLIPGAPDMDBTJ-USEXXIFVSA-N. The full InChI is InChI=1S/C20H27NO2S.ClH/c1-15(14-22)20(23,18-9-11-19(24-3)12-10-18)21-16(2)13-17-7-5-4-6-8-17;/h4-12,15-16,21-23H,13-14H2,1-3H3;1H/t15-,16?,20-;/m0./s1.
What are the key properties of (1S,2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-(1-phenylpropan-2-ylamino)propane-1,3-diol;hydrochloride?
(1S,2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-(1-phenylpropan-2-ylamino)propane-1,3-diol;hydrochloride has a molecular weight of 381.97 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-(1-phenylpropan-2-ylamino)propane-1,3-diol;hydrochloride is sourced from PubChem (CID 70449518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).