2-[(4-bromothiophen-2-yl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine

C14H22BrNS — CID 79339297

IUPAC2-[(4-bromothiophen-2-yl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCC(=Cc1cc(Br)cs1)C(C)C
InChIInChI=1S/C14H22BrNS/c1-10(2)7-16-8-12(11(3)4)5-14-6-13(15)9-17-14/h5-6,9-11,16H,7-8H2,1-4H3
InChIKeyOSDGXTCFMRBDSJ-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.80
Rot. Bonds6

About 2-[(4-bromothiophen-2-yl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine

2-[(4-bromothiophen-2-yl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 79339297) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine
PubChem CID79339297
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC Name2-[(4-bromothiophen-2-yl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCC(=Cc1cc(Br)cs1)C(C)C
InChIInChI=1S/C14H22BrNS/c1-10(2)7-16-8-12(11(3)4)5-14-6-13(15)9-17-14/h5-6,9-11,16H,7-8H2,1-4H3
InChIKeyOSDGXTCFMRBDSJ-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine (CID 79339297) is 2-[(4-bromothiophen-2-yl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine is CC(C)CNCC(=Cc1cc(Br)cs1)C(C)C.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is OSDGXTCFMRBDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-10(2)7-16-8-12(11(3)4)5-14-6-13(15)9-17-14/h5-6,9-11,16H,7-8H2,1-4H3.
What are the key properties of 2-[(4-bromothiophen-2-yl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine?
2-[(4-bromothiophen-2-yl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 316.31 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 79339297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).