N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-diethyloxan-4-amine

C15H24BrNOS — CID 107167625

IUPACN-[1-(4-bromothiophen-2-yl)ethyl]-2,2-diethyloxan-4-amine
SMILESCCC1(CC)CC(NC(C)c2cc(Br)cs2)CCO1
InChIInChI=1S/C15H24BrNOS/c1-4-15(5-2)9-13(6-7-18-15)17-11(3)14-8-12(16)10-19-14/h8,10-11,13,17H,4-7,9H2,1-3H3
InChIKeyZRDKKEYKBZKXIC-UHFFFAOYSA-N
MW346.33 g/mol
LogP4.90
Rot. Bonds5

About N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-diethyloxan-4-amine

N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-diethyloxan-4-amine (PubChem CID 107167625) has the molecular formula C15H24BrNOS and a molecular weight of 346.33 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-diethyloxan-4-amine.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-2-yl)ethyl]-2,2-diethyloxan-4-amine
PubChem CID107167625
Molecular FormulaC15H24BrNOS
Molecular Weight346.33 g/mol
Exact Mass345.08
IUPAC NameN-[1-(4-bromothiophen-2-yl)ethyl]-2,2-diethyloxan-4-amine
SMILESCCC1(CC)CC(NC(C)c2cc(Br)cs2)CCO1
InChIInChI=1S/C15H24BrNOS/c1-4-15(5-2)9-13(6-7-18-15)17-11(3)14-8-12(16)10-19-14/h8,10-11,13,17H,4-7,9H2,1-3H3
InChIKeyZRDKKEYKBZKXIC-UHFFFAOYSA-N
XLogP4.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-diethyloxan-4-amine?
The IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-diethyloxan-4-amine (CID 107167625) is N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-diethyloxan-4-amine.
What is the SMILES notation for N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-diethyloxan-4-amine?
The canonical SMILES for N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-diethyloxan-4-amine is CCC1(CC)CC(NC(C)c2cc(Br)cs2)CCO1.
What is the InChIKey of N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-diethyloxan-4-amine?
The InChIKey is ZRDKKEYKBZKXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNOS/c1-4-15(5-2)9-13(6-7-18-15)17-11(3)14-8-12(16)10-19-14/h8,10-11,13,17H,4-7,9H2,1-3H3.
What are the key properties of N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-diethyloxan-4-amine?
N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-diethyloxan-4-amine has a molecular weight of 346.33 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-diethyloxan-4-amine is sourced from PubChem (CID 107167625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).