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

C17H22BrNS — CID 64990264

IUPACN-[(4-bromothiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)cs1)c1cc(C)c(C)cc1C
InChIInChI=1S/C17H22BrNS/c1-5-6-19-17(16-9-14(18)10-20-16)15-8-12(3)11(2)7-13(15)4/h7-10,17,19H,5-6H2,1-4H3
InChIKeyUVNMLMABNLETKQ-UHFFFAOYSA-N
MW352.34 g/mol
LogP5.52
Rot. Bonds5

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

N-[(4-bromothiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine (PubChem CID 64990264) has the molecular formula C17H22BrNS and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
PubChem CID64990264
Molecular FormulaC17H22BrNS
Molecular Weight352.34 g/mol
Exact Mass351.07
IUPAC NameN-[(4-bromothiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)cs1)c1cc(C)c(C)cc1C
InChIInChI=1S/C17H22BrNS/c1-5-6-19-17(16-9-14(18)10-20-16)15-8-12(3)11(2)7-13(15)4/h7-10,17,19H,5-6H2,1-4H3
InChIKeyUVNMLMABNLETKQ-UHFFFAOYSA-N
XLogP5.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107513392
N-[(5-bromo-4-methylthiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 104990355
N-[thiophen-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 64989890
N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
CID 82770851
N-[(3-bromophenyl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 64990200
N-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine
CID 81228406
N-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
CID 114745411
N-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine
CID 79697203
2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile
CID 61345805
N-[pyridin-4-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 64989997
N-[(2,4-dimethylphenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine
CID 81127179
N-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 107968400

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine (CID 64990264) is N-[(4-bromothiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine is CCCNC(c1cc(Br)cs1)c1cc(C)c(C)cc1C.
What is the InChIKey of N-[(4-bromothiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine?
The InChIKey is UVNMLMABNLETKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c1-5-6-19-17(16-9-14(18)10-20-16)15-8-12(3)11(2)7-13(15)4/h7-10,17,19H,5-6H2,1-4H3.
What are the key properties of N-[(4-bromothiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine?
N-[(4-bromothiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine has a molecular weight of 352.34 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 64990264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).