N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine

C17H21BrFNS — CID 105050942

IUPACN-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1C)c1cc(C)c(Br)s1
InChIInChI=1S/C17H21BrFNS/c1-4-7-20-15(16-9-12(3)17(18)21-16)10-13-5-6-14(19)8-11(13)2/h5-6,8-9,15,20H,4,7,10H2,1-3H3
InChIKeyJVNMJVCQYONXMG-UHFFFAOYSA-N
MW370.33 g/mol
LogP5.55
Rot. Bonds6

About N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine

N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine (PubChem CID 105050942) has the molecular formula C17H21BrFNS and a molecular weight of 370.33 g/mol. Its IUPAC name is N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
PubChem CID105050942
Molecular FormulaC17H21BrFNS
Molecular Weight370.33 g/mol
Exact Mass369.06
IUPAC NameN-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1C)c1cc(C)c(Br)s1
InChIInChI=1S/C17H21BrFNS/c1-4-7-20-15(16-9-12(3)17(18)21-16)10-13-5-6-14(19)8-11(13)2/h5-6,8-9,15,20H,4,7,10H2,1-3H3
InChIKeyJVNMJVCQYONXMG-UHFFFAOYSA-N
XLogP5.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.33
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 115809466
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-fluorophenyl)ethyl]propan-1-amine
CID 103053247
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine
CID 106867945
N-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 115840336
1-(5-bromo-4-methylthiophen-2-yl)-N-propylbutan-1-amine
CID 79991988
1-(4,5-dimethylthiophen-2-yl)-N-ethyl-2-(4-fluoro-2-methylphenyl)ethanamine
CID 105051012
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine
CID 107892569
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 79990812
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(2-fluorophenyl)ethanamine
CID 79990464
1-(5-bromo-4-methylthiophen-2-yl)-3-methyl-N-propylpentan-1-amine
CID 114874529
N-[2-(4-fluoro-2-methylphenyl)-1-(2-fluorophenyl)ethyl]propan-1-amine
CID 114347863
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine
CID 105036582

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine (CID 105050942) is N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)cc1C)c1cc(C)c(Br)s1.
What is the InChIKey of N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine?
The InChIKey is JVNMJVCQYONXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNS/c1-4-7-20-15(16-9-12(3)17(18)21-16)10-13-5-6-14(19)8-11(13)2/h5-6,8-9,15,20H,4,7,10H2,1-3H3.
What are the key properties of N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine?
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine has a molecular weight of 370.33 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 105050942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).