1-(5-bromofuran-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine

C13H23BrN2O — CID 55011064

IUPAC1-(5-bromofuran-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine
SMILESCC(N(C)C(CN)c1ccc(Br)o1)C(C)(C)C
InChIInChI=1S/C13H23BrN2O/c1-9(13(2,3)4)16(5)10(8-15)11-6-7-12(14)17-11/h6-7,9-10H,8,15H2,1-5H3
InChIKeyVLXBCTCVQLRNJY-UHFFFAOYSA-N
MW303.24 g/mol
LogP3.41
Rot. Bonds4

About 1-(5-bromofuran-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine

1-(5-bromofuran-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine (PubChem CID 55011064) has the molecular formula C13H23BrN2O and a molecular weight of 303.24 g/mol. Its IUPAC name is 1-(5-bromofuran-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-bromofuran-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine
PubChem CID55011064
Molecular FormulaC13H23BrN2O
Molecular Weight303.24 g/mol
Exact Mass302.10
IUPAC Name1-(5-bromofuran-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine
SMILESCC(N(C)C(CN)c1ccc(Br)o1)C(C)(C)C
InChIInChI=1S/C13H23BrN2O/c1-9(13(2,3)4)16(5)10(8-15)11-6-7-12(14)17-11/h6-7,9-10H,8,15H2,1-5H3
InChIKeyVLXBCTCVQLRNJY-UHFFFAOYSA-N
XLogP3.41
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromofuran-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(5-bromofuran-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine (CID 55011064) is 1-(5-bromofuran-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(5-bromofuran-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(5-bromofuran-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine is CC(N(C)C(CN)c1ccc(Br)o1)C(C)(C)C.
What is the InChIKey of 1-(5-bromofuran-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine?
The InChIKey is VLXBCTCVQLRNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O/c1-9(13(2,3)4)16(5)10(8-15)11-6-7-12(14)17-11/h6-7,9-10H,8,15H2,1-5H3.
What are the key properties of 1-(5-bromofuran-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine?
1-(5-bromofuran-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine has a molecular weight of 303.24 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromofuran-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 55011064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).