1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine

C17H22BrNS — CID 105050624

IUPAC1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine
SMILESCNC(c1cccc(CC(C)C)c1)c1cc(C)c(Br)s1
InChIInChI=1S/C17H22BrNS/c1-11(2)8-13-6-5-7-14(10-13)16(19-4)15-9-12(3)17(18)20-15/h5-7,9-11,16,19H,8H2,1-4H3
InChIKeyLFJZJVQTXTVHAJ-UHFFFAOYSA-N
MW352.34 g/mol
LogP5.33
Rot. Bonds5

About 1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine

1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine (PubChem CID 105050624) has the molecular formula C17H22BrNS and a molecular weight of 352.34 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine
PubChem CID105050624
Molecular FormulaC17H22BrNS
Molecular Weight352.34 g/mol
Exact Mass351.07
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine
SMILESCNC(c1cccc(CC(C)C)c1)c1cc(C)c(Br)s1
InChIInChI=1S/C17H22BrNS/c1-11(2)8-13-6-5-7-14(10-13)16(19-4)15-9-12(3)17(18)20-15/h5-7,9-11,16,19H,8H2,1-4H3
InChIKeyLFJZJVQTXTVHAJ-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-4-methylphenyl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine
CID 116544023
N-methyl-1-[3-(2-methylpropyl)phenyl]-1-(6-methyl-2-pyridinyl)methanamine
CID 116544315
N-methyl-1-[3-(2-methylpropyl)phenyl]-1-(2,4,5-trimethylfuran-3-yl)methanamine
CID 105050775
1-(3,5-dimethyl-2-pyridinyl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine
CID 116545067
1-(5-bromo-4-methylthiophen-2-yl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 81477863
1-(3-chloro-5-methylphenyl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine
CID 105050891
1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine
CID 104657467
1-(2-fluorophenyl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine
CID 116544288
1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-(6-methyl-3-pyridinyl)methanamine
CID 115854554
1-(5-bromo-4-methylthiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 79981867
1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-diethylphenyl)-N-methylmethanamine
CID 79981150
1-(2-fluoro-4-methylphenyl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine
CID 105050619

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine (CID 105050624) is 1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine is CNC(c1cccc(CC(C)C)c1)c1cc(C)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine?
The InChIKey is LFJZJVQTXTVHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c1-11(2)8-13-6-5-7-14(10-13)16(19-4)15-9-12(3)17(18)20-15/h5-7,9-11,16,19H,8H2,1-4H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine?
1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine has a molecular weight of 352.34 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-1-[3-(2-methylpropyl)phenyl]methanamine is sourced from PubChem (CID 105050624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).