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

C17H22BrNS — CID 102827854

IUPACN-[(4-bromo-5-methylthiophen-2-yl)-(4-ethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(CC)cc1)c1cc(Br)c(C)s1
InChIInChI=1S/C17H22BrNS/c1-4-10-19-17(16-11-15(18)12(3)20-16)14-8-6-13(5-2)7-9-14/h6-9,11,17,19H,4-5,10H2,1-3H3
InChIKeyMPMWOSXDWHFIJE-UHFFFAOYSA-N
MW352.34 g/mol
LogP5.47
Rot. Bonds6

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

N-[(4-bromo-5-methylthiophen-2-yl)-(4-ethylphenyl)methyl]propan-1-amine (PubChem CID 102827854) has the molecular formula C17H22BrNS and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)-(4-ethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)-(4-ethylphenyl)methyl]propan-1-amine
PubChem CID102827854
Molecular FormulaC17H22BrNS
Molecular Weight352.34 g/mol
Exact Mass351.07
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)-(4-ethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(CC)cc1)c1cc(Br)c(C)s1
InChIInChI=1S/C17H22BrNS/c1-4-10-19-17(16-11-15(18)12(3)20-16)14-8-6-13(5-2)7-9-14/h6-9,11,17,19H,4-5,10H2,1-3H3
InChIKeyMPMWOSXDWHFIJE-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-5-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine
CID 102827845
N-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 102827862
N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine
CID 80535599
N-[(2-bromo-3-fluorophenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine
CID 102827933
1-(4,5-dibromothiophen-2-yl)-1-(4-ethylphenyl)-N-methylmethanamine
CID 80532956
N-[(4-ethylphenyl)-phenylmethyl]propan-1-amine
CID 43494878
N-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 107998958
N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107998849
1-(4-bromo-5-methylthiophen-2-yl)-1-(4-bromophenyl)-N-methylmethanamine
CID 102827316
N-[(3-bromo-4-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 81472156
N-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 65237089
N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 79982180

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)-(4-ethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)-(4-ethylphenyl)methyl]propan-1-amine (CID 102827854) is N-[(4-bromo-5-methylthiophen-2-yl)-(4-ethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)-(4-ethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)-(4-ethylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(CC)cc1)c1cc(Br)c(C)s1.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)-(4-ethylphenyl)methyl]propan-1-amine?
The InChIKey is MPMWOSXDWHFIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c1-4-10-19-17(16-11-15(18)12(3)20-16)14-8-6-13(5-2)7-9-14/h6-9,11,17,19H,4-5,10H2,1-3H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)-(4-ethylphenyl)methyl]propan-1-amine?
N-[(4-bromo-5-methylthiophen-2-yl)-(4-ethylphenyl)methyl]propan-1-amine has a molecular weight of 352.34 g/mol, XLogP of 5.47, 6 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)-(4-ethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 102827854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).