1-(2-chlorophenyl)-1-(2,5-dimethylphenyl)sulfanylbutan-2-amine

C18H22ClNS — CID 63538245

IUPAC1-(2-chlorophenyl)-1-(2,5-dimethylphenyl)sulfanylbutan-2-amine
SMILESCCC(N)C(Sc1cc(C)ccc1C)c1ccccc1Cl
InChIInChI=1S/C18H22ClNS/c1-4-16(20)18(14-7-5-6-8-15(14)19)21-17-11-12(2)9-10-13(17)3/h5-11,16,18H,4,20H2,1-3H3
InChIKeySQXCUHBOQLWCDM-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.53
Rot. Bonds5

About 1-(2-chlorophenyl)-1-(2,5-dimethylphenyl)sulfanylbutan-2-amine

1-(2-chlorophenyl)-1-(2,5-dimethylphenyl)sulfanylbutan-2-amine (PubChem CID 63538245) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-1-(2,5-dimethylphenyl)sulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-1-(2,5-dimethylphenyl)sulfanylbutan-2-amine
PubChem CID63538245
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC Name1-(2-chlorophenyl)-1-(2,5-dimethylphenyl)sulfanylbutan-2-amine
SMILESCCC(N)C(Sc1cc(C)ccc1C)c1ccccc1Cl
InChIInChI=1S/C18H22ClNS/c1-4-16(20)18(14-7-5-6-8-15(14)19)21-17-11-12(2)9-10-13(17)3/h5-11,16,18H,4,20H2,1-3H3
InChIKeySQXCUHBOQLWCDM-UHFFFAOYSA-N
XLogP5.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromophenyl)-1-(2-chlorophenyl)sulfanylbutan-2-amine
CID 63537237
1-(2-chlorophenyl)-1-cyclopentylsulfanylbutan-2-amine
CID 63115131
1-(2-chlorophenyl)-1-(2,5-dichlorophenyl)sulfanylpropan-2-amine
CID 63537236
1-(2,5-dimethylphenyl)sulfanylethanamine
CID 117032475
1-(4-chloro-3-methylphenoxy)-1-(2-chlorophenyl)butan-2-amine
CID 63459345
1-[2-(2,5-dimethylphenyl)sulfanylphenyl]-N-methylpropan-1-amine
CID 115995797
(2-chlorophenyl)-(5-fluoro-2-methylphenyl)methanamine
CID 62387434
1-(2,5-dimethylphenoxy)-1-(2-methylphenyl)butan-2-amine
CID 63458600
1-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(2-methylphenyl)butan-2-amine
CID 62409748
1-(3-chloro-2-fluorophenyl)-2-(2,5-dimethylphenyl)ethanamine
CID 64713976
2-(2,5-dimethylphenyl)sulfanyl-2-phenylethanamine
CID 55017309
1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(2-fluorophenyl)butan-2-amine
CID 106922206

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-1-(2,5-dimethylphenyl)sulfanylbutan-2-amine?
The IUPAC name of 1-(2-chlorophenyl)-1-(2,5-dimethylphenyl)sulfanylbutan-2-amine (CID 63538245) is 1-(2-chlorophenyl)-1-(2,5-dimethylphenyl)sulfanylbutan-2-amine.
What is the SMILES notation for 1-(2-chlorophenyl)-1-(2,5-dimethylphenyl)sulfanylbutan-2-amine?
The canonical SMILES for 1-(2-chlorophenyl)-1-(2,5-dimethylphenyl)sulfanylbutan-2-amine is CCC(N)C(Sc1cc(C)ccc1C)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-1-(2,5-dimethylphenyl)sulfanylbutan-2-amine?
The InChIKey is SQXCUHBOQLWCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-4-16(20)18(14-7-5-6-8-15(14)19)21-17-11-12(2)9-10-13(17)3/h5-11,16,18H,4,20H2,1-3H3.
What are the key properties of 1-(2-chlorophenyl)-1-(2,5-dimethylphenyl)sulfanylbutan-2-amine?
1-(2-chlorophenyl)-1-(2,5-dimethylphenyl)sulfanylbutan-2-amine has a molecular weight of 319.90 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-1-(2,5-dimethylphenyl)sulfanylbutan-2-amine is sourced from PubChem (CID 63538245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).