N-[[3-chloro-4-(2-methylsulfanylphenoxy)phenyl]methyl]propan-2-amine

C17H20ClNOS — CID 81151004

IUPACN-[[3-chloro-4-(2-methylsulfanylphenoxy)phenyl]methyl]propan-2-amine
SMILESCSc1ccccc1Oc1ccc(CNC(C)C)cc1Cl
InChIInChI=1S/C17H20ClNOS/c1-12(2)19-11-13-8-9-15(14(18)10-13)20-16-6-4-5-7-17(16)21-3/h4-10,12,19H,11H2,1-3H3
InChIKeyOYTQEJNRFAHWRX-UHFFFAOYSA-N
MW321.87 g/mol
LogP5.35
Rot. Bonds6

About N-[[3-chloro-4-(2-methylsulfanylphenoxy)phenyl]methyl]propan-2-amine

N-[[3-chloro-4-(2-methylsulfanylphenoxy)phenyl]methyl]propan-2-amine (PubChem CID 81151004) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-methylsulfanylphenoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2-methylsulfanylphenoxy)phenyl]methyl]propan-2-amine
PubChem CID81151004
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC NameN-[[3-chloro-4-(2-methylsulfanylphenoxy)phenyl]methyl]propan-2-amine
SMILESCSc1ccccc1Oc1ccc(CNC(C)C)cc1Cl
InChIInChI=1S/C17H20ClNOS/c1-12(2)19-11-13-8-9-15(14(18)10-13)20-16-6-4-5-7-17(16)21-3/h4-10,12,19H,11H2,1-3H3
InChIKeyOYTQEJNRFAHWRX-UHFFFAOYSA-N
XLogP5.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.87
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]propan-2-amine
CID 107659648
N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 63552019
N-[[3-chloro-4-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-2-amine
CID 107169860
N-[[2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-2-amine
CID 63550934
N-[[4-(2-chloro-5-methylphenoxy)-3-fluorophenyl]methyl]propan-2-amine
CID 43283818
N-[(3-chloro-4-pentoxyphenyl)methyl]propan-2-amine
CID 63498871
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 65022718
N-[[4-(4-chloro-2-methylphenoxy)-3-methylphenyl]methyl]propan-2-amine
CID 63552751
N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine
CID 63500122
N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine
CID 81160503
N-[[4-(2-bromophenoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 81145933
N-[(3-fluoro-4-phenoxyphenyl)methyl]propan-2-amine
CID 43283192

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2-methylsulfanylphenoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-chloro-4-(2-methylsulfanylphenoxy)phenyl]methyl]propan-2-amine (CID 81151004) is N-[[3-chloro-4-(2-methylsulfanylphenoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-chloro-4-(2-methylsulfanylphenoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-chloro-4-(2-methylsulfanylphenoxy)phenyl]methyl]propan-2-amine is CSc1ccccc1Oc1ccc(CNC(C)C)cc1Cl.
What is the InChIKey of N-[[3-chloro-4-(2-methylsulfanylphenoxy)phenyl]methyl]propan-2-amine?
The InChIKey is OYTQEJNRFAHWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNOS/c1-12(2)19-11-13-8-9-15(14(18)10-13)20-16-6-4-5-7-17(16)21-3/h4-10,12,19H,11H2,1-3H3.
What are the key properties of N-[[3-chloro-4-(2-methylsulfanylphenoxy)phenyl]methyl]propan-2-amine?
N-[[3-chloro-4-(2-methylsulfanylphenoxy)phenyl]methyl]propan-2-amine has a molecular weight of 321.87 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(2-methylsulfanylphenoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 81151004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).