N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methyl-1-(4-methylphenyl)propan-2-amine

C15H25NO2S — CID 142978308

IUPACN-(3-hydroxysulfanylpropyl)-1-methoxy-2-methyl-1-(4-methylphenyl)propan-2-amine
SMILESCOC(c1ccc(C)cc1)C(C)(C)NCCCSO
InChIInChI=1S/C15H25NO2S/c1-12-6-8-13(9-7-12)14(18-4)15(2,3)16-10-5-11-19-17/h6-9,14,16-17H,5,10-11H2,1-4H3
InChIKeyFBUOHTFXDMUJQR-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.65
Rot. Bonds8

About N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methyl-1-(4-methylphenyl)propan-2-amine

N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methyl-1-(4-methylphenyl)propan-2-amine (PubChem CID 142978308) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methyl-1-(4-methylphenyl)propan-2-amine.

Molecular Properties

Compound NameN-(3-hydroxysulfanylpropyl)-1-methoxy-2-methyl-1-(4-methylphenyl)propan-2-amine
PubChem CID142978308
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC NameN-(3-hydroxysulfanylpropyl)-1-methoxy-2-methyl-1-(4-methylphenyl)propan-2-amine
SMILESCOC(c1ccc(C)cc1)C(C)(C)NCCCSO
InChIInChI=1S/C15H25NO2S/c1-12-6-8-13(9-7-12)14(18-4)15(2,3)16-10-5-11-19-17/h6-9,14,16-17H,5,10-11H2,1-4H3
InChIKeyFBUOHTFXDMUJQR-UHFFFAOYSA-N
XLogP3.65
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine
CID 143275326
1-(3-fluorophenyl)-2-(3-hydroxysulfanylpropylamino)-2-methylpropan-1-ol
CID 142978456
2-methyl-N-[3-(4-methylphenyl)sulfanylpropyl]propan-2-amine
CID 61386051
3-[[1-(3-bromophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid
CID 59771518
N-tert-butyl-4-(4-methylphenyl)sulfanylbutan-1-amine
CID 62585200
(1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol
CID 71201684
1-[1-methoxy-2-[2-methoxy-2-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene
CID 57166946
2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol
CID 64805318
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
N-[2-(3-methoxypropoxy)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine
CID 62108054
methyl 2-methyl-6-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)hexanoate
CID 107782098

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methyl-1-(4-methylphenyl)propan-2-amine?
The IUPAC name of N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methyl-1-(4-methylphenyl)propan-2-amine (CID 142978308) is N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methyl-1-(4-methylphenyl)propan-2-amine.
What is the SMILES notation for N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methyl-1-(4-methylphenyl)propan-2-amine?
The canonical SMILES for N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methyl-1-(4-methylphenyl)propan-2-amine is COC(c1ccc(C)cc1)C(C)(C)NCCCSO.
What is the InChIKey of N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methyl-1-(4-methylphenyl)propan-2-amine?
The InChIKey is FBUOHTFXDMUJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-12-6-8-13(9-7-12)14(18-4)15(2,3)16-10-5-11-19-17/h6-9,14,16-17H,5,10-11H2,1-4H3.
What are the key properties of N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methyl-1-(4-methylphenyl)propan-2-amine?
N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methyl-1-(4-methylphenyl)propan-2-amine has a molecular weight of 283.44 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methyl-1-(4-methylphenyl)propan-2-amine is sourced from PubChem (CID 142978308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).