N-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine

C16H20BrNS — CID 81110568

IUPACN-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)ccc1Br)c1cc(C)sc1C
InChIInChI=1S/C16H20BrNS/c1-5-18-16(13-9-11(3)19-12(13)4)14-8-10(2)6-7-15(14)17/h6-9,16,18H,5H2,1-4H3
InChIKeyCSLWVDGKVPVQHO-UHFFFAOYSA-N
MW338.31 g/mol
LogP5.13
Rot. Bonds4

About N-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine

N-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine (PubChem CID 81110568) has the molecular formula C16H20BrNS and a molecular weight of 338.31 g/mol. Its IUPAC name is N-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
PubChem CID81110568
Molecular FormulaC16H20BrNS
Molecular Weight338.31 g/mol
Exact Mass337.05
IUPAC NameN-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)ccc1Br)c1cc(C)sc1C
InChIInChI=1S/C16H20BrNS/c1-5-18-16(13-9-11(3)19-12(13)4)14-8-10(2)6-7-15(14)17/h6-9,16,18H,5H2,1-4H3
InChIKeyCSLWVDGKVPVQHO-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.31
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-5-methylphenyl)-(3,5-dimethylphenyl)methyl]ethanamine
CID 115796785
N-[(2-bromo-5-methylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 81110691
N-[(2-bromo-5-methylphenyl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 81110085
(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methanol
CID 81111173
N-[(2,5-dibromophenyl)-(2,4-dimethylphenyl)methyl]ethanamine
CID 43489703
1-(2-bromo-5-methylphenyl)-N-ethyl-2-methylpropan-1-amine
CID 114978438
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
CID 106764876
N-[(2,5-dichlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 43491967
N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103135736
N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
CID 81109551
N-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 81110203
N-[(2-bromo-5-methylphenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 115815855

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine (CID 81110568) is N-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine is CCNC(c1cc(C)ccc1Br)c1cc(C)sc1C.
What is the InChIKey of N-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine?
The InChIKey is CSLWVDGKVPVQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNS/c1-5-18-16(13-9-11(3)19-12(13)4)14-8-10(2)6-7-15(14)17/h6-9,16,18H,5H2,1-4H3.
What are the key properties of N-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine?
N-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine has a molecular weight of 338.31 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 81110568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).