2-(4-bromophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine

C18H22BrNS — CID 43740769

IUPAC2-(4-bromophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine
SMILESCSc1ccc(C(C)NC(C)(C)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H22BrNS/c1-13(14-5-11-17(21-4)12-6-14)20-18(2,3)15-7-9-16(19)10-8-15/h5-13,20H,1-4H3
InChIKeyBQBZDNOQGUXYEA-UHFFFAOYSA-N
MW364.35 g/mol
LogP5.76
Rot. Bonds5

About 2-(4-bromophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine

2-(4-bromophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine (PubChem CID 43740769) has the molecular formula C18H22BrNS and a molecular weight of 364.35 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine
PubChem CID43740769
Molecular FormulaC18H22BrNS
Molecular Weight364.35 g/mol
Exact Mass363.07
IUPAC Name2-(4-bromophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine
SMILESCSc1ccc(C(C)NC(C)(C)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H22BrNS/c1-13(14-5-11-17(21-4)12-6-14)20-18(2,3)15-7-9-16(19)10-8-15/h5-13,20H,1-4H3
InChIKeyBQBZDNOQGUXYEA-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-N-[1-(4-chlorophenyl)ethyl]propan-2-amine
CID 43740758
N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 81355164
3-[1-[2-(4-bromophenyl)propan-2-ylamino]ethyl]phenol
CID 43740839
1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 76972933
1-(4-bromophenyl)-N-methyl-1-(4-methylsulfanylphenyl)methanamine
CID 79215702
(4-bromophenyl)-(4-methylsulfanylphenyl)methanamine
CID 79214742
(R)-(4-bromophenyl)-(4-methylsulfanylphenyl)methanol
CID 97056034
2-(4-bromophenyl)-N-[1-(2,4-dimethylphenyl)ethyl]propan-2-amine
CID 43740817
2-(4-bromophenyl)-N-[1-(5-chlorothiophen-2-yl)ethyl]propan-2-amine
CID 43740782
2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-2-ol
CID 65337707
(1S)-1-(4-bromophenyl)-N-[1-(4-bromophenyl)ethyl]ethanamine
CID 81353910
N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 82777077

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine?
The IUPAC name of 2-(4-bromophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine (CID 43740769) is 2-(4-bromophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine.
What is the SMILES notation for 2-(4-bromophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine?
The canonical SMILES for 2-(4-bromophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine is CSc1ccc(C(C)NC(C)(C)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine?
The InChIKey is BQBZDNOQGUXYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNS/c1-13(14-5-11-17(21-4)12-6-14)20-18(2,3)15-7-9-16(19)10-8-15/h5-13,20H,1-4H3.
What are the key properties of 2-(4-bromophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine?
2-(4-bromophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine has a molecular weight of 364.35 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine is sourced from PubChem (CID 43740769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).