N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine

C15H16BrCl2NS — CID 79982180

IUPACN-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(Cl)c1)c1cc(C)c(Br)s1
InChIInChI=1S/C15H16BrCl2NS/c1-3-6-19-14(13-7-9(2)15(16)20-13)10-4-5-11(17)12(18)8-10/h4-5,7-8,14,19H,3,6H2,1-2H3
InChIKeyYGLTTWAJECJHSS-UHFFFAOYSA-N
MW393.18 g/mol
LogP6.21
Rot. Bonds5

About N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine

N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine (PubChem CID 79982180) has the molecular formula C15H16BrCl2NS and a molecular weight of 393.18 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine
PubChem CID79982180
Molecular FormulaC15H16BrCl2NS
Molecular Weight393.18 g/mol
Exact Mass390.96
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(Cl)c1)c1cc(C)c(Br)s1
InChIInChI=1S/C15H16BrCl2NS/c1-3-6-19-14(13-7-9(2)15(16)20-13)10-4-5-11(17)12(18)8-10/h4-5,7-8,14,19H,3,6H2,1-2H3
InChIKeyYGLTTWAJECJHSS-UHFFFAOYSA-N
XLogP6.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.18
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 81291295
N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 80532108
N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 81457977
N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107998849
N-[(5-bromo-4-methylthiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine
CID 79978158
N-[(5-bromo-4-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 79976687
N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80532040
N-[(5-bromo-4-methylthiophen-2-yl)-(2-chloro-6-fluorophenyl)methyl]propan-1-amine
CID 79991025
N-[(5-bromo-4-methylthiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 104990355
N-[(3,4-dichlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 43497580
N-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 65237089
N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine
CID 79992525

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine (CID 79982180) is N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)c(Cl)c1)c1cc(C)c(Br)s1.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine?
The InChIKey is YGLTTWAJECJHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrCl2NS/c1-3-6-19-14(13-7-9(2)15(16)20-13)10-4-5-11(17)12(18)8-10/h4-5,7-8,14,19H,3,6H2,1-2H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine?
N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine has a molecular weight of 393.18 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 79982180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).