(1R)-N-tert-butylsulfanyl-1-(3-ethoxy-5-fluorophenyl)-2-methylpropan-1-amine

C16H26FNOS — CID 161317895

IUPAC(1R)-N-tert-butylsulfanyl-1-(3-ethoxy-5-fluorophenyl)-2-methylpropan-1-amine
SMILESCCOc1cc(F)cc([C@H](NSC(C)(C)C)C(C)C)c1
InChIInChI=1S/C16H26FNOS/c1-7-19-14-9-12(8-13(17)10-14)15(11(2)3)18-20-16(4,5)6/h8-11,15,18H,7H2,1-6H3/t15-/m1/s1
InChIKeyVJSZEWNHNYCJAR-OAHLLOKOSA-N
MW299.46 g/mol
LogP4.96
Rot. Bonds6

About (1R)-N-tert-butylsulfanyl-1-(3-ethoxy-5-fluorophenyl)-2-methylpropan-1-amine

(1R)-N-tert-butylsulfanyl-1-(3-ethoxy-5-fluorophenyl)-2-methylpropan-1-amine (PubChem CID 161317895) has the molecular formula C16H26FNOS and a molecular weight of 299.46 g/mol. Its IUPAC name is (1R)-N-tert-butylsulfanyl-1-(3-ethoxy-5-fluorophenyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1R)-N-tert-butylsulfanyl-1-(3-ethoxy-5-fluorophenyl)-2-methylpropan-1-amine
PubChem CID161317895
Molecular FormulaC16H26FNOS
Molecular Weight299.46 g/mol
Exact Mass299.17
IUPAC Name(1R)-N-tert-butylsulfanyl-1-(3-ethoxy-5-fluorophenyl)-2-methylpropan-1-amine
SMILESCCOc1cc(F)cc([C@H](NSC(C)(C)C)C(C)C)c1
InChIInChI=1S/C16H26FNOS/c1-7-19-14-9-12(8-13(17)10-14)15(11(2)3)18-20-16(4,5)6/h8-11,15,18H,7H2,1-6H3/t15-/m1/s1
InChIKeyVJSZEWNHNYCJAR-OAHLLOKOSA-N
XLogP4.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-[(1S,2S)-1-(3-ethoxy-5-fluorophenyl)-2-phenylmethoxypropyl]-2-methylpropane-2-sulfinamide
CID 152614443
1-(2,2-dimethylpropoxy)-3-ethoxy-5-fluorobenzene;ethane;propane
CID 170603144
1-tert-butyl-3-ethoxy-5-propan-2-ylbenzene
CID 155760642
1-ethenyl-3-ethoxy-5-fluorobenzene
CID 118268941
1-(3,5-diethoxyphenyl)-2-methylpropan-1-ol
CID 70065234
1-(3,5-difluorophenoxy)-N-ethyl-3,3-dimethylbutan-2-amine
CID 62785219
(1S)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylethanamine
CID 135220431
1-(3-fluoro-5-pentoxyphenyl)ethanol
CID 91657933
(1S)-1-(3-fluoro-5-pentoxyphenyl)ethanol
CID 97294401
2,6-dichloro-N-[1-(4-ethoxyphenyl)ethyl]-4-fluoroaniline
CID 83078344
3,3,4,4-tetrafluoro-1-(3-fluoro-5-propoxyphenyl)butan-1-ol
CID 172798464
2-(3-ethoxy-5-fluorophenyl)ethanol
CID 91657275

Frequently Asked Questions

What is the IUPAC name of (1R)-N-tert-butylsulfanyl-1-(3-ethoxy-5-fluorophenyl)-2-methylpropan-1-amine?
The IUPAC name of (1R)-N-tert-butylsulfanyl-1-(3-ethoxy-5-fluorophenyl)-2-methylpropan-1-amine (CID 161317895) is (1R)-N-tert-butylsulfanyl-1-(3-ethoxy-5-fluorophenyl)-2-methylpropan-1-amine.
What is the SMILES notation for (1R)-N-tert-butylsulfanyl-1-(3-ethoxy-5-fluorophenyl)-2-methylpropan-1-amine?
The canonical SMILES for (1R)-N-tert-butylsulfanyl-1-(3-ethoxy-5-fluorophenyl)-2-methylpropan-1-amine is CCOc1cc(F)cc([C@H](NSC(C)(C)C)C(C)C)c1.
What is the InChIKey of (1R)-N-tert-butylsulfanyl-1-(3-ethoxy-5-fluorophenyl)-2-methylpropan-1-amine?
The InChIKey is VJSZEWNHNYCJAR-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H26FNOS/c1-7-19-14-9-12(8-13(17)10-14)15(11(2)3)18-20-16(4,5)6/h8-11,15,18H,7H2,1-6H3/t15-/m1/s1.
What are the key properties of (1R)-N-tert-butylsulfanyl-1-(3-ethoxy-5-fluorophenyl)-2-methylpropan-1-amine?
(1R)-N-tert-butylsulfanyl-1-(3-ethoxy-5-fluorophenyl)-2-methylpropan-1-amine has a molecular weight of 299.46 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-tert-butylsulfanyl-1-(3-ethoxy-5-fluorophenyl)-2-methylpropan-1-amine is sourced from PubChem (CID 161317895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).