1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine

C14H22ClNO2S — CID 143275326

IUPAC1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine
SMILESCOC(c1ccc(Cl)cc1)C(C)(C)NCCCSO
InChIInChI=1S/C14H22ClNO2S/c1-14(2,16-9-4-10-19-17)13(18-3)11-5-7-12(15)8-6-11/h5-8,13,16-17H,4,9-10H2,1-3H3
InChIKeyQJKLSYYHLZUDFJ-UHFFFAOYSA-N
MW303.86 g/mol
LogP3.99
Rot. Bonds8

About 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine

1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine (PubChem CID 143275326) has the molecular formula C14H22ClNO2S and a molecular weight of 303.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine
PubChem CID143275326
Molecular FormulaC14H22ClNO2S
Molecular Weight303.86 g/mol
Exact Mass303.11
IUPAC Name1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine
SMILESCOC(c1ccc(Cl)cc1)C(C)(C)NCCCSO
InChIInChI=1S/C14H22ClNO2S/c1-14(2,16-9-4-10-19-17)13(18-3)11-5-7-12(15)8-6-11/h5-8,13,16-17H,4,9-10H2,1-3H3
InChIKeyQJKLSYYHLZUDFJ-UHFFFAOYSA-N
XLogP3.99
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 53.99
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-(3-fluorophenyl)-2-(3-hydroxysulfanylpropylamino)-2-methylpropan-1-ol
CID 142978456
1-[1-(4-chlorophenyl)ethyl]-N-(3-hydroxysulfanylpropyl)cyclohexan-1-amine
CID 143275279
3-[[1-(3-bromophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid
CID 59771518
tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
CID 153329637
(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)ethanol
CID 39247269
1-(4-chlorophenyl)-3-methoxy-3-methylbutan-1-ol
CID 103027660
1,2-bis[1-(4-chlorophenyl)-2,2-dimethylpropyl]hydrazine
CID 13095453
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
2-(4-chlorophenyl)-2-methoxyethanamine;hydrochloride
CID 54595525
(3S)-3-(4-chlorophenyl)-3-methoxypropanehydrazide
CID 125467780
N'-tert-butyl-N-(4-chlorophenyl)butane-1,4-diamine
CID 10879673
dimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate
CID 62706789

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine (CID 143275326) is 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine is COC(c1ccc(Cl)cc1)C(C)(C)NCCCSO.
What is the InChIKey of 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine?
The InChIKey is QJKLSYYHLZUDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-14(2,16-9-4-10-19-17)13(18-3)11-5-7-12(15)8-6-11/h5-8,13,16-17H,4,9-10H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine?
1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine has a molecular weight of 303.86 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine is sourced from PubChem (CID 143275326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).