(1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine

C14H22ClNO3S — CID 106722525

IUPAC(1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine
SMILESC[C@@H](N)c1ccc(OCCS(=O)(=O)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C14H22ClNO3S/c1-10(16)11-5-6-13(12(15)9-11)19-7-8-20(17,18)14(2,3)4/h5-6,9-10H,7-8,16H2,1-4H3/t10-/m1/s1
InChIKeyBPMJYOSBJQIRQP-SNVBAGLBSA-N
MW319.85 g/mol
LogP2.95
Rot. Bonds5

About (1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine

(1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine (PubChem CID 106722525) has the molecular formula C14H22ClNO3S and a molecular weight of 319.85 g/mol. Its IUPAC name is (1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine
PubChem CID106722525
Molecular FormulaC14H22ClNO3S
Molecular Weight319.85 g/mol
Exact Mass319.10
IUPAC Name(1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine
SMILESC[C@@H](N)c1ccc(OCCS(=O)(=O)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C14H22ClNO3S/c1-10(16)11-5-6-13(12(15)9-11)19-7-8-20(17,18)14(2,3)4/h5-6,9-10H,7-8,16H2,1-4H3/t10-/m1/s1
InChIKeyBPMJYOSBJQIRQP-SNVBAGLBSA-N
XLogP2.95
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol
CID 106726351
1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine
CID 106722489
4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide
CID 106726844
1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene
CID 106726569
(1R)-1-[3-(2-tert-butylsulfonylethoxy)phenyl]ethanamine
CID 106722297
(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine
CID 113436828
1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 62912402
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
1-(3-chloro-4-hexoxyphenyl)ethanamine
CID 55130353
5-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]pentan-1-ol
CID 113389772
1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol
CID 104930483
(1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine
CID 104805590

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine?
The IUPAC name of (1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine (CID 106722525) is (1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine.
What is the SMILES notation for (1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine?
The canonical SMILES for (1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine is C[C@@H](N)c1ccc(OCCS(=O)(=O)C(C)(C)C)c(Cl)c1.
What is the InChIKey of (1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine?
The InChIKey is BPMJYOSBJQIRQP-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H22ClNO3S/c1-10(16)11-5-6-13(12(15)9-11)19-7-8-20(17,18)14(2,3)4/h5-6,9-10H,7-8,16H2,1-4H3/t10-/m1/s1.
What are the key properties of (1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine?
(1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine has a molecular weight of 319.85 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine is sourced from PubChem (CID 106722525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).