1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine

C14H21BrClNS — CID 113471272

IUPAC1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine
SMILESCCC(C)SCC(Cc1ccc(Br)cc1Cl)NC
InChIInChI=1S/C14H21BrClNS/c1-4-10(2)18-9-13(17-3)7-11-5-6-12(15)8-14(11)16/h5-6,8,10,13,17H,4,7,9H2,1-3H3
InChIKeyVEWNFMXUAJHQJD-UHFFFAOYSA-N
MW350.75 g/mol
LogP4.76
Rot. Bonds7

About 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine

1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine (PubChem CID 113471272) has the molecular formula C14H21BrClNS and a molecular weight of 350.75 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine
PubChem CID113471272
Molecular FormulaC14H21BrClNS
Molecular Weight350.75 g/mol
Exact Mass349.03
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine
SMILESCCC(C)SCC(Cc1ccc(Br)cc1Cl)NC
InChIInChI=1S/C14H21BrClNS/c1-4-10(2)18-9-13(17-3)7-11-5-6-12(15)8-14(11)16/h5-6,8,10,13,17H,4,7,9H2,1-3H3
InChIKeyVEWNFMXUAJHQJD-UHFFFAOYSA-N
XLogP4.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanylpropan-2-ol
CID 113471219
1-butan-2-ylsulfanyl-3-(2,5-dichlorophenyl)-N-methylpropan-2-amine
CID 65321928
1-butan-2-ylsulfanyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine
CID 65135965
1-(3-bromo-5-fluorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine
CID 79709704
1-(4-bromo-2-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 62694239
4-bromo-2-chloro-1-(2-chloropropyl)benzene
CID 130480423
1-(4-bromo-2-chlorophenyl)-3-ethyl-3-methoxy-N-methylpentan-2-amine
CID 116760754
1-(4-bromo-2-chlorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103216239
1-(4-bromo-2-chlorophenyl)octan-2-ylhydrazine
CID 105335285
1-(2,5-dichlorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65321733
1-(4-bromo-2-chlorophenyl)-N-ethyl-4-methoxypentan-2-amine
CID 113471311
1-(4-bromo-2-chlorophenyl)-N-methyl-4-pyridin-3-ylbutan-2-amine
CID 105181723

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine (CID 113471272) is 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine is CCC(C)SCC(Cc1ccc(Br)cc1Cl)NC.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine?
The InChIKey is VEWNFMXUAJHQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClNS/c1-4-10(2)18-9-13(17-3)7-11-5-6-12(15)8-14(11)16/h5-6,8,10,13,17H,4,7,9H2,1-3H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine?
1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine has a molecular weight of 350.75 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine is sourced from PubChem (CID 113471272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).