1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine

C11H16BrNS — CID 84713900

IUPAC1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine
SMILESCNCc1ccc(SC(C)C)c(Br)c1
InChIInChI=1S/C11H16BrNS/c1-8(2)14-11-5-4-9(7-13-3)6-10(11)12/h4-6,8,13H,7H2,1-3H3
InChIKeyWZXRHFDRRLLXDW-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.67
Rot. Bonds4

About 1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine

1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine (PubChem CID 84713900) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is 1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine
PubChem CID84713900
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine
SMILESCNCc1ccc(SC(C)C)c(Br)c1
InChIInChI=1S/C11H16BrNS/c1-8(2)14-11-5-4-9(7-13-3)6-10(11)12/h4-6,8,13H,7H2,1-3H3
InChIKeyWZXRHFDRRLLXDW-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-chlorophenyl)-N-methylmethanamine
CID 75355471
1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114063153
ethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate
CID 105426834
2-amino-2-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 117468737
(1R)-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 78951403
1-(5-chloro-2-propan-2-ylsulfanylphenyl)-N-methylmethanamine
CID 82553451
1-(3-bromo-4-ethoxyphenyl)-N-methylmethanamine
CID 17157575
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 102770674
N-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine
CID 63805331
1-[3-bromo-4-(2-ethylbutoxy)phenyl]-N-methylmethanamine
CID 82927336
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]ethanamine
CID 63808238
2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 117468734

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine (CID 84713900) is 1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine is CNCc1ccc(SC(C)C)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine?
The InChIKey is WZXRHFDRRLLXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS/c1-8(2)14-11-5-4-9(7-13-3)6-10(11)12/h4-6,8,13H,7H2,1-3H3.
What are the key properties of 1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine?
1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine has a molecular weight of 274.23 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine is sourced from PubChem (CID 84713900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).