N-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine

C16H20BrNS — CID 55195885

IUPACN-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1C)c1sccc1C
InChIInChI=1S/C16H20BrNS/c1-4-8-18-15(16-11(2)7-9-19-16)14-6-5-13(17)10-12(14)3/h5-7,9-10,15,18H,4,8H2,1-3H3
InChIKeyBWFKXKKOLHODPJ-UHFFFAOYSA-N
MW338.31 g/mol
LogP5.22
Rot. Bonds5

About N-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine

N-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 55195885) has the molecular formula C16H20BrNS and a molecular weight of 338.31 g/mol. Its IUPAC name is N-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
PubChem CID55195885
Molecular FormulaC16H20BrNS
Molecular Weight338.31 g/mol
Exact Mass337.05
IUPAC NameN-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1C)c1sccc1C
InChIInChI=1S/C16H20BrNS/c1-4-8-18-15(16-11(2)7-9-19-16)14-6-5-13(17)10-12(14)3/h5-7,9-10,15,18H,4,8H2,1-3H3
InChIKeyBWFKXKKOLHODPJ-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.31
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-3,5-dimethylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 114330849
N-[(4-bromo-2-methylphenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 80535141
N-[(3-bromothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 81277844
N-[(2-methoxy-4-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 106792489
N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine
CID 105011819
N-[(4-bromo-2-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43629874
N-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 63503981
N-[(4-bromo-5-chlorothiophen-2-yl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 102828798
N-[(3-methylthiophen-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 43495885
N-[(4-bromo-2-methylphenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115854745
N-[(7-methyl-1-benzofuran-2-yl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 105045492
N-[(2,6-difluorophenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 55006823

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine (CID 55195885) is N-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(Br)cc1C)c1sccc1C.
What is the InChIKey of N-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is BWFKXKKOLHODPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNS/c1-4-8-18-15(16-11(2)7-9-19-16)14-6-5-13(17)10-12(14)3/h5-7,9-10,15,18H,4,8H2,1-3H3.
What are the key properties of N-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine?
N-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 338.31 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 55195885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).