N-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine

C16H20BrNS — CID 43495485

IUPACN-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)s1)c1ccc(C)cc1C
InChIInChI=1S/C16H20BrNS/c1-4-9-18-16(14-7-8-15(17)19-14)13-6-5-11(2)10-12(13)3/h5-8,10,16,18H,4,9H2,1-3H3
InChIKeyNTGYPMRQCKQFRS-UHFFFAOYSA-N
MW338.31 g/mol
LogP5.22
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine

N-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine (PubChem CID 43495485) has the molecular formula C16H20BrNS and a molecular weight of 338.31 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine
PubChem CID43495485
Molecular FormulaC16H20BrNS
Molecular Weight338.31 g/mol
Exact Mass337.05
IUPAC NameN-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)s1)c1ccc(C)cc1C
InChIInChI=1S/C16H20BrNS/c1-4-9-18-16(14-7-8-15(17)19-14)13-6-5-11(2)10-12(13)3/h5-8,10,16,18H,4,9H2,1-3H3
InChIKeyNTGYPMRQCKQFRS-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-[(2,4-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 43494187
N-[(5-bromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 65237372
N-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 63503772
N-[(2-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 81109636
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 63503607
N-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 61102833
N-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine
CID 107096496
N-[(2,4-dimethylphenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine
CID 79801999
N-[(2,4-dimethylphenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine
CID 81127179
1-(5-bromothiophen-2-yl)-1-(2,5-dimethylphenyl)-N-methylmethanamine
CID 43483741
N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 80532243
N-[(5-bromothiophen-2-yl)-(2-methylphenyl)methyl]ethanamine
CID 61103990

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine (CID 43495485) is N-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(Br)s1)c1ccc(C)cc1C.
What is the InChIKey of N-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is NTGYPMRQCKQFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNS/c1-4-9-18-16(14-7-8-15(17)19-14)13-6-5-11(2)10-12(13)3/h5-8,10,16,18H,4,9H2,1-3H3.
What are the key properties of N-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine?
N-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)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-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 43495485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).