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

C15H17Br2NS — CID 107979894

IUPACN-[(3,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)cc(Br)c1)c1sc(C)cc1C
InChIInChI=1S/C15H17Br2NS/c1-4-18-14(15-9(2)5-10(3)19-15)11-6-12(16)8-13(17)7-11/h5-8,14,18H,4H2,1-3H3
InChIKeyVBSHWINWONRZFT-UHFFFAOYSA-N
MW403.18 g/mol
LogP5.59
Rot. Bonds4

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

N-[(3,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine (PubChem CID 107979894) has the molecular formula C15H17Br2NS and a molecular weight of 403.18 g/mol. Its IUPAC name is N-[(3,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine
PubChem CID107979894
Molecular FormulaC15H17Br2NS
Molecular Weight403.18 g/mol
Exact Mass400.94
IUPAC NameN-[(3,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)cc(Br)c1)c1sc(C)cc1C
InChIInChI=1S/C15H17Br2NS/c1-4-18-14(15-9(2)5-10(3)19-15)11-6-12(16)8-13(17)7-11/h5-8,14,18H,4H2,1-3H3
InChIKeyVBSHWINWONRZFT-UHFFFAOYSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.18
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 107950801
N-[(3,5-dimethylthiophen-2-yl)-(3-fluorophenyl)methyl]ethanamine
CID 81156037
N-[(3-chloro-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 82875015
N-[(2,3-dimethylphenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 81157055
N-[(3-bromo-5-methylphenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 104851277
N-[(3,5-dichlorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 81157391
N-[(3-bromo-5-methylthiophen-2-yl)-naphthalen-2-ylmethyl]ethanamine
CID 65278880
N-[(3,5-dimethylthiophen-2-yl)-(3-ethylthiophen-2-yl)methyl]ethanamine
CID 81156291
N-[(3,5-dimethylthiophen-2-yl)-(4-methoxythiophen-2-yl)methyl]ethanamine
CID 81156669
N-[(3,5-dimethylthiophen-2-yl)-(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 81157380
N-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 114369209
N-[(3,5-dibromophenyl)-(4-ethylphenyl)methyl]ethanamine
CID 107974191

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine (CID 107979894) is N-[(3,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine is CCNC(c1cc(Br)cc(Br)c1)c1sc(C)cc1C.
What is the InChIKey of N-[(3,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine?
The InChIKey is VBSHWINWONRZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NS/c1-4-18-14(15-9(2)5-10(3)19-15)11-6-12(16)8-13(17)7-11/h5-8,14,18H,4H2,1-3H3.
What are the key properties of N-[(3,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine?
N-[(3,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine has a molecular weight of 403.18 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 107979894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).