2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylbutan-1-amine

C17H20BrNS — CID 64632583

IUPAC2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylbutan-1-amine
SMILESCCC(Sc1cccc(Br)c1)C(NC)c1ccccc1
InChIInChI=1S/C17H20BrNS/c1-3-16(20-15-11-7-10-14(18)12-15)17(19-2)13-8-5-4-6-9-13/h4-12,16-17,19H,3H2,1-2H3
InChIKeyYSYCTEIGCRCCIX-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.28
Rot. Bonds6

About 2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylbutan-1-amine

2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylbutan-1-amine (PubChem CID 64632583) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylbutan-1-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylbutan-1-amine
PubChem CID64632583
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC Name2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylbutan-1-amine
SMILESCCC(Sc1cccc(Br)c1)C(NC)c1ccccc1
InChIInChI=1S/C17H20BrNS/c1-3-16(20-15-11-7-10-14(18)12-15)17(19-2)13-8-5-4-6-9-13/h4-12,16-17,19H,3H2,1-2H3
InChIKeyYSYCTEIGCRCCIX-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)sulfanyl-N-ethyl-1-phenylpropan-1-amine
CID 64634165
2-butan-2-ylsulfanyl-N-methyl-1-phenylbutan-1-amine
CID 64614445
2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine
CID 64632520
2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylethanamine
CID 64632010
4-(3-bromophenyl)sulfanyl-N-methylpentan-2-amine
CID 64704253
N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine
CID 64650109
1-(3-bromophenyl)sulfanyl-N-methyl-3-phenylpropan-2-amine
CID 66160792
N-[2-(3-bromophenyl)sulfanylpropyl]pentan-3-amine
CID 63516309
4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64632173
3-amino-2-(3-bromophenyl)sulfanylbutan-1-ol
CID 64899184
bromobenzene;1-bromo-3-butylsulfanylbenzene
CID 158800951
2-(3-bromophenyl)-N-methylpentan-3-amine
CID 79307668

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylbutan-1-amine?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylbutan-1-amine (CID 64632583) is 2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylbutan-1-amine.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylbutan-1-amine?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylbutan-1-amine is CCC(Sc1cccc(Br)c1)C(NC)c1ccccc1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylbutan-1-amine?
The InChIKey is YSYCTEIGCRCCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-3-16(20-15-11-7-10-14(18)12-15)17(19-2)13-8-5-4-6-9-13/h4-12,16-17,19H,3H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylbutan-1-amine?
2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylbutan-1-amine has a molecular weight of 350.33 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylbutan-1-amine is sourced from PubChem (CID 64632583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).