1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine

C17H20ClNOS — CID 114863168

IUPAC1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)ccc1Oc1ccccc1SC
InChIInChI=1S/C17H20ClNOS/c1-3-14(19)11-12-10-13(18)8-9-15(12)20-16-6-4-5-7-17(16)21-2/h4-10,14H,3,11,19H2,1-2H3
InChIKeyPXFORUCCXNLCKQ-UHFFFAOYSA-N
MW321.87 g/mol
LogP5.13
Rot. Bonds6

About 1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine

1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine (PubChem CID 114863168) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is 1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine
PubChem CID114863168
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC Name1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)ccc1Oc1ccccc1SC
InChIInChI=1S/C17H20ClNOS/c1-3-14(19)11-12-10-13(18)8-9-15(12)20-16-6-4-5-7-17(16)21-2/h4-10,14H,3,11,19H2,1-2H3
InChIKeyPXFORUCCXNLCKQ-UHFFFAOYSA-N
XLogP5.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.87
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-chloro-2-(2-methylphenoxy)phenyl]butan-2-amine
CID 114862910
1-[5-chloro-2-(4-chloro-2-methylphenoxy)phenyl]butan-2-amine
CID 114862972
1-[5-chloro-2-(2-chloro-4-methylphenoxy)phenyl]butan-2-amine
CID 114863152
1-[4-chloro-2-(2-ethylphenoxy)phenyl]butan-2-amine
CID 114863092
1-[5-chloro-2-(3-ethylphenoxy)phenyl]butan-2-amine
CID 114862642
1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine
CID 105411210
1-[4-chloro-2-(2,4-difluorophenoxy)phenyl]butan-2-amine
CID 114862712
1-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]butan-2-amine
CID 116690754
1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine
CID 114677108
1-[2-(4-bromo-2-fluorophenoxy)phenyl]butan-2-amine
CID 63815769
1-[2-[(5-bromo-3-pyridinyl)oxy]-5-chlorophenyl]butan-2-amine
CID 114863283
1-[5-chloro-2-(3-methylbutoxy)phenyl]butan-2-amine
CID 63421655

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine (CID 114863168) is 1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine is CCC(N)Cc1cc(Cl)ccc1Oc1ccccc1SC.
What is the InChIKey of 1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine?
The InChIKey is PXFORUCCXNLCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNOS/c1-3-14(19)11-12-10-13(18)8-9-15(12)20-16-6-4-5-7-17(16)21-2/h4-10,14H,3,11,19H2,1-2H3.
What are the key properties of 1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine?
1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine has a molecular weight of 321.87 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine is sourced from PubChem (CID 114863168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).