N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine

C15H17BrFNS — CID 102836556

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
SMILESCc1ccc(C(C)NCc2cc(Br)c(C)s2)cc1F
InChIInChI=1S/C15H17BrFNS/c1-9-4-5-12(6-15(9)17)10(2)18-8-13-7-14(16)11(3)19-13/h4-7,10,18H,8H2,1-3H3
InChIKeyVNNREJGNQAHFQN-UHFFFAOYSA-N
MW342.28 g/mol
LogP5.12
Rot. Bonds4

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine (PubChem CID 102836556) has the molecular formula C15H17BrFNS and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
PubChem CID102836556
Molecular FormulaC15H17BrFNS
Molecular Weight342.28 g/mol
Exact Mass341.02
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
SMILESCc1ccc(C(C)NCc2cc(Br)c(C)s2)cc1F
InChIInChI=1S/C15H17BrFNS/c1-9-4-5-12(6-15(9)17)10(2)18-8-13-7-14(16)11(3)19-13/h4-7,10,18H,8H2,1-3H3
InChIKeyVNNREJGNQAHFQN-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.28
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3,4-dimethoxyphenyl)ethanamine
CID 102834807
(1S)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-bromophenyl)ethanamine
CID 102836741
(1S)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 102836706
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine
CID 102832045
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine
CID 102833458
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine
CID 102833535
4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide
CID 102832081
5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103256955
(1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 102836873
1-(3,4-difluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 43223863
N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 60820092
4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol
CID 103748774

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine (CID 102836556) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine is Cc1ccc(C(C)NCc2cc(Br)c(C)s2)cc1F.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine?
The InChIKey is VNNREJGNQAHFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNS/c1-9-4-5-12(6-15(9)17)10(2)18-8-13-7-14(16)11(3)19-13/h4-7,10,18H,8H2,1-3H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine has a molecular weight of 342.28 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine is sourced from PubChem (CID 102836556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).