N-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine

C17H20ClNOS — CID 63804574

IUPACN-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine
SMILESCOc1ccc(Sc2cccc(Cl)c2CNC(C)C)cc1
InChIInChI=1S/C17H20ClNOS/c1-12(2)19-11-15-16(18)5-4-6-17(15)21-14-9-7-13(20-3)8-10-14/h4-10,12,19H,11H2,1-3H3
InChIKeyRGCDBJLJRSTHQH-UHFFFAOYSA-N
MW321.87 g/mol
LogP5.00
Rot. Bonds6

About N-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine

N-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine (PubChem CID 63804574) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is N-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine
PubChem CID63804574
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC NameN-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine
SMILESCOc1ccc(Sc2cccc(Cl)c2CNC(C)C)cc1
InChIInChI=1S/C17H20ClNOS/c1-12(2)19-11-15-16(18)5-4-6-17(15)21-14-9-7-13(20-3)8-10-14/h4-10,12,19H,11H2,1-3H3
InChIKeyRGCDBJLJRSTHQH-UHFFFAOYSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.87
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine (CID 63804574) is N-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine is COc1ccc(Sc2cccc(Cl)c2CNC(C)C)cc1.
What is the InChIKey of N-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine?
The InChIKey is RGCDBJLJRSTHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNOS/c1-12(2)19-11-15-16(18)5-4-6-17(15)21-14-9-7-13(20-3)8-10-14/h4-10,12,19H,11H2,1-3H3.
What are the key properties of N-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine?
N-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine has a molecular weight of 321.87 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 63804574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).