N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylhexan-1-amine

C13H21Br2NS — CID 102830883

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylhexan-1-amine
SMILESCCCCC(CC)CNCc1cc(Br)c(Br)s1
InChIInChI=1S/C13H21Br2NS/c1-3-5-6-10(4-2)8-16-9-11-7-12(14)13(15)17-11/h7,10,16H,3-6,8-9H2,1-2H3
InChIKeyXUFBJBUSNWVWLZ-UHFFFAOYSA-N
MW383.19 g/mol
LogP5.58
Rot. Bonds8

About N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylhexan-1-amine

N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylhexan-1-amine (PubChem CID 102830883) has the molecular formula C13H21Br2NS and a molecular weight of 383.19 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylhexan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylhexan-1-amine
PubChem CID102830883
Molecular FormulaC13H21Br2NS
Molecular Weight383.19 g/mol
Exact Mass380.98
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylhexan-1-amine
SMILESCCCCC(CC)CNCc1cc(Br)c(Br)s1
InChIInChI=1S/C13H21Br2NS/c1-3-5-6-10(4-2)8-16-9-11-7-12(14)13(15)17-11/h7,10,16H,3-6,8-9H2,1-2H3
InChIKeyXUFBJBUSNWVWLZ-UHFFFAOYSA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.19
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dibromo-4-[(2-ethylhexylamino)methyl]phenol
CID 103602726
2-cyclopropyl-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 102837489
2-ethyl-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]hexan-1-amine
CID 114004597
(2R)-N-benzyl-2-ethylhexan-1-amine
CID 11651454
2-ethyl-N-pentylhexan-1-amine
CID 43081963
N-[(4,5-dibromothiophen-2-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103460897
N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethoxypropan-1-amine
CID 102830644
2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106252242
N,2-diethylhexan-1-amine
CID 14272988
magnesium;2-ethyl-N-(2-ethylhexyl)hexan-1-amine;dichloride
CID 174776336
3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol
CID 102837210
2-ethyl-N-[(2-ethylphenyl)methyl]hexan-1-amine
CID 63420299

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylhexan-1-amine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylhexan-1-amine (CID 102830883) is N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylhexan-1-amine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylhexan-1-amine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylhexan-1-amine is CCCCC(CC)CNCc1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylhexan-1-amine?
The InChIKey is XUFBJBUSNWVWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Br2NS/c1-3-5-6-10(4-2)8-16-9-11-7-12(14)13(15)17-11/h7,10,16H,3-6,8-9H2,1-2H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylhexan-1-amine?
N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylhexan-1-amine has a molecular weight of 383.19 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylhexan-1-amine is sourced from PubChem (CID 102830883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).