N-[1-(5-bromothiophen-2-yl)ethyl]-2,2-dimethyloxan-4-amine

C13H20BrNOS — CID 83032784

IUPACN-[1-(5-bromothiophen-2-yl)ethyl]-2,2-dimethyloxan-4-amine
SMILESCC(NC1CCOC(C)(C)C1)c1ccc(Br)s1
InChIInChI=1S/C13H20BrNOS/c1-9(11-4-5-12(14)17-11)15-10-6-7-16-13(2,3)8-10/h4-5,9-10,15H,6-8H2,1-3H3
InChIKeyYMPDFDBNBIDENL-UHFFFAOYSA-N
MW318.28 g/mol
LogP4.12
Rot. Bonds3

About N-[1-(5-bromothiophen-2-yl)ethyl]-2,2-dimethyloxan-4-amine

N-[1-(5-bromothiophen-2-yl)ethyl]-2,2-dimethyloxan-4-amine (PubChem CID 83032784) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is N-[1-(5-bromothiophen-2-yl)ethyl]-2,2-dimethyloxan-4-amine.

Molecular Properties

Compound NameN-[1-(5-bromothiophen-2-yl)ethyl]-2,2-dimethyloxan-4-amine
PubChem CID83032784
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC NameN-[1-(5-bromothiophen-2-yl)ethyl]-2,2-dimethyloxan-4-amine
SMILESCC(NC1CCOC(C)(C)C1)c1ccc(Br)s1
InChIInChI=1S/C13H20BrNOS/c1-9(11-4-5-12(14)17-11)15-10-6-7-16-13(2,3)8-10/h4-5,9-10,15H,6-8H2,1-3H3
InChIKeyYMPDFDBNBIDENL-UHFFFAOYSA-N
XLogP4.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-(5-bromothiophen-2-yl)ethyl]-2,2-dimethyloxan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-2,2-dimethyl-N-[(1S)-1-phenylethyl]oxan-4-amine
CID 756075
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyloxan-4-amine
CID 103907162
N-[1-(4-iodophenyl)ethyl]-2,2-dimethyloxan-4-amine
CID 83032780
N-[(1R)-1-(furan-2-yl)ethyl]-2,2-dimethyloxan-4-amine
CID 81403572
2,2-dimethyl-N-[(1R)-1-(2-methylphenyl)ethyl]oxan-4-amine
CID 81373174
N-[1-(furan-3-yl)ethyl]-2,2-dimethyloxan-4-amine
CID 83033874
2,2-dimethyl-N-[1-(2,4,6-trimethylphenyl)ethyl]oxan-4-amine
CID 83033464
N-[1-(3,5-difluorophenyl)ethyl]-2,2-dimethyloxan-4-amine
CID 83033287
N-[(1R)-1-(2-fluorophenyl)ethyl]-2,2-dimethyloxan-4-amine
CID 81380158
N-[1-(5-bromothiophen-2-yl)ethyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79352567
5-[1-[(2,2-dimethyloxan-4-yl)amino]ethyl]benzene-1,3-diol
CID 107707073
N-[1-(5-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 54898262

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-2,2-dimethyloxan-4-amine?
The IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-2,2-dimethyloxan-4-amine (CID 83032784) is N-[1-(5-bromothiophen-2-yl)ethyl]-2,2-dimethyloxan-4-amine.
What is the SMILES notation for N-[1-(5-bromothiophen-2-yl)ethyl]-2,2-dimethyloxan-4-amine?
The canonical SMILES for N-[1-(5-bromothiophen-2-yl)ethyl]-2,2-dimethyloxan-4-amine is CC(NC1CCOC(C)(C)C1)c1ccc(Br)s1.
What is the InChIKey of N-[1-(5-bromothiophen-2-yl)ethyl]-2,2-dimethyloxan-4-amine?
The InChIKey is YMPDFDBNBIDENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-9(11-4-5-12(14)17-11)15-10-6-7-16-13(2,3)8-10/h4-5,9-10,15H,6-8H2,1-3H3.
What are the key properties of N-[1-(5-bromothiophen-2-yl)ethyl]-2,2-dimethyloxan-4-amine?
N-[1-(5-bromothiophen-2-yl)ethyl]-2,2-dimethyloxan-4-amine has a molecular weight of 318.28 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromothiophen-2-yl)ethyl]-2,2-dimethyloxan-4-amine is sourced from PubChem (CID 83032784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).