1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine

C18H22BrNS — CID 63537088

IUPAC1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine
SMILESCCC(N)C(SCc1ccccc1C)c1ccc(Br)cc1
InChIInChI=1S/C18H22BrNS/c1-3-17(20)18(14-8-10-16(19)11-9-14)21-12-15-7-5-4-6-13(15)2/h4-11,17-18H,3,12,20H2,1-2H3
InChIKeyPBCPYPIQJPDCHX-UHFFFAOYSA-N
MW364.35 g/mol
LogP5.47
Rot. Bonds6

About 1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine

1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine (PubChem CID 63537088) has the molecular formula C18H22BrNS and a molecular weight of 364.35 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine
PubChem CID63537088
Molecular FormulaC18H22BrNS
Molecular Weight364.35 g/mol
Exact Mass363.07
IUPAC Name1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine
SMILESCCC(N)C(SCc1ccccc1C)c1ccc(Br)cc1
InChIInChI=1S/C18H22BrNS/c1-3-17(20)18(14-8-10-16(19)11-9-14)21-12-15-7-5-4-6-13(15)2/h4-11,17-18H,3,12,20H2,1-2H3
InChIKeyPBCPYPIQJPDCHX-UHFFFAOYSA-N
XLogP5.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine
CID 63537086
1-[(2-methylphenyl)methylsulfanyl]-1-pyridin-4-ylpropan-2-amine
CID 55113260
6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine
CID 106808392
tert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate
CID 116686938
1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine
CID 103288430
1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine
CID 103288364
1-(4-bromophenyl)-N'-methyl-N'-[(2-methylphenyl)methyl]propane-1,3-diamine
CID 62619476
N'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide
CID 76948930
1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine
CID 107748828
1-[bis[(2-methylphenyl)methylsulfanyl]methyl]-2-methylbenzene
CID 134929431
1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine
CID 55018251
2-[(2-methylphenyl)methylsulfanyl]propan-1-ol
CID 115659346

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine?
The IUPAC name of 1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine (CID 63537088) is 1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine is CCC(N)C(SCc1ccccc1C)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine?
The InChIKey is PBCPYPIQJPDCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNS/c1-3-17(20)18(14-8-10-16(19)11-9-14)21-12-15-7-5-4-6-13(15)2/h4-11,17-18H,3,12,20H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine?
1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine has a molecular weight of 364.35 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine is sourced from PubChem (CID 63537088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).