N-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine

C17H19Cl2NS — CID 115851242

IUPACN-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(SC)cc1)c1cccc(Cl)c1Cl
InChIInChI=1S/C17H19Cl2NS/c1-3-11-20-17(12-7-9-13(21-2)10-8-12)14-5-4-6-15(18)16(14)19/h4-10,17,20H,3,11H2,1-2H3
InChIKeyFSIZQAGVUJKSDO-UHFFFAOYSA-N
MW340.32 g/mol
LogP5.80
Rot. Bonds6

About N-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine

N-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine (PubChem CID 115851242) has the molecular formula C17H19Cl2NS and a molecular weight of 340.32 g/mol. Its IUPAC name is N-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine
PubChem CID115851242
Molecular FormulaC17H19Cl2NS
Molecular Weight340.32 g/mol
Exact Mass339.06
IUPAC NameN-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(SC)cc1)c1cccc(Cl)c1Cl
InChIInChI=1S/C17H19Cl2NS/c1-3-11-20-17(12-7-9-13(21-2)10-8-12)14-5-4-6-15(18)16(14)19/h4-10,17,20H,3,11H2,1-2H3
InChIKeyFSIZQAGVUJKSDO-UHFFFAOYSA-N
XLogP5.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.32
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,3-dichlorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 115827211
N-[(2,3-dichlorophenyl)-pyridin-4-ylmethyl]propan-1-amine
CID 62790171
N-[(4-bromo-3-chlorophenyl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 115851464
N-[(2-chloro-3-fluorophenyl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 115851234
N-[(2,3-dichlorophenyl)-pyridin-3-ylmethyl]propan-1-amine
CID 62791362
N-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 105141905
N-[(3-chloro-2-fluorophenyl)-(4-methylphenyl)methyl]propan-1-amine
CID 64715077
N-[(4-fluorophenyl)-(2-methylsulfanylphenyl)methyl]propan-1-amine
CID 79214264
N-[(2,3-dichlorophenyl)-pyrimidin-4-ylmethyl]propan-1-amine
CID 63987505
5-chloro-3-[(4-methylsulfanylphenyl)-(propylamino)methyl]pyridin-2-amine
CID 106848461
N-[(2,6-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494722
1-(2,3-dichlorophenyl)-N-propylpropan-1-amine
CID 62790875

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine (CID 115851242) is N-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(SC)cc1)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine?
The InChIKey is FSIZQAGVUJKSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NS/c1-3-11-20-17(12-7-9-13(21-2)10-8-12)14-5-4-6-15(18)16(14)19/h4-10,17,20H,3,11H2,1-2H3.
What are the key properties of N-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine?
N-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine has a molecular weight of 340.32 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115851242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).