N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine

C12H20BrNS — CID 106328072

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine
SMILESCCC(C)(CC)NCc1cc(Br)c(C)s1
InChIInChI=1S/C12H20BrNS/c1-5-12(4,6-2)14-8-10-7-11(13)9(3)15-10/h7,14H,5-6,8H2,1-4H3
InChIKeyZBKROOPKBQAGBJ-UHFFFAOYSA-N
MW290.27 g/mol
LogP4.49
Rot. Bonds5

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine (PubChem CID 106328072) has the molecular formula C12H20BrNS and a molecular weight of 290.27 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine
PubChem CID106328072
Molecular FormulaC12H20BrNS
Molecular Weight290.27 g/mol
Exact Mass289.05
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine
SMILESCCC(C)(CC)NCc1cc(Br)c(C)s1
InChIInChI=1S/C12H20BrNS/c1-5-12(4,6-2)14-8-10-7-11(13)9(3)15-10/h7,14H,5-6,8H2,1-4H3
InChIKeyZBKROOPKBQAGBJ-UHFFFAOYSA-N
XLogP4.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 102836995
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline
CID 102830088
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline
CID 107643706
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline
CID 102830288
N-[(4-bromo-5-methylthiophen-2-yl)methyl]pentan-2-amine
CID 102830099
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-ethoxyethanamine
CID 102831713
5-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylaniline
CID 102833355
N-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrol-1-amine
CID 102836378
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline
CID 102830232
4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol
CID 106953702
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 106289474
2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline
CID 103411374

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine (CID 106328072) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine is CCC(C)(CC)NCc1cc(Br)c(C)s1.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine?
The InChIKey is ZBKROOPKBQAGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNS/c1-5-12(4,6-2)14-8-10-7-11(13)9(3)15-10/h7,14H,5-6,8H2,1-4H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine has a molecular weight of 290.27 g/mol, XLogP of 4.49, 5 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)methyl]-3-methylpentan-3-amine is sourced from PubChem (CID 106328072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).