N-[1-(4-bromothiophen-2-yl)ethyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine

C13H20BrNOS — CID 107167528

IUPACN-[1-(4-bromothiophen-2-yl)ethyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
SMILESCOC1CC(NC(C)c2cc(Br)cs2)C1(C)C
InChIInChI=1S/C13H20BrNOS/c1-8(10-5-9(14)7-17-10)15-11-6-12(16-4)13(11,2)3/h5,7-8,11-12,15H,6H2,1-4H3
InChIKeyOKJCXWSIFSGZFZ-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.97
Rot. Bonds4

About N-[1-(4-bromothiophen-2-yl)ethyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine

N-[1-(4-bromothiophen-2-yl)ethyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine (PubChem CID 107167528) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-2-yl)ethyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-2-yl)ethyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
PubChem CID107167528
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC NameN-[1-(4-bromothiophen-2-yl)ethyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
SMILESCOC1CC(NC(C)c2cc(Br)cs2)C1(C)C
InChIInChI=1S/C13H20BrNOS/c1-8(10-5-9(14)7-17-10)15-11-6-12(16-4)13(11,2)3/h5,7-8,11-12,15H,6H2,1-4H3
InChIKeyOKJCXWSIFSGZFZ-UHFFFAOYSA-N
XLogP3.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-bromothiophen-2-yl)ethyl]cyclopropanamine
CID 107167098
(1S)-1-(4-bromothiophen-2-yl)-N-methylethanamine
CID 95366093
N-[1-(5-fluoro-3-pyridinyl)ethyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
CID 103788436
N-[1-(4-bromothiophen-2-yl)ethyl]thian-4-amine
CID 107167565
N-[(5-bromothiophen-3-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
CID 103743234
2,2-dimethyl-3-(2-methylpropoxy)-N-[(1S)-1-thiophen-2-ylethyl]cyclobutan-1-amine
CID 81398534
N-[1-(4-bromothiophen-2-yl)ethyl]oxan-4-amine
CID 107167286
N-[1-(4-bromothiophen-2-yl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 107354146
N-[1-(4-bromothiophen-2-yl)ethyl]bicyclo[2.2.1]heptan-2-amine
CID 107354397
N-[1-(4-bromophenyl)ethyl]-2,2-dimethyl-3-(2-methylpropoxy)cyclobutan-1-amine
CID 64852750
N-(dicyclopropylmethyl)-3-methoxy-2,2-dimethylcyclobutan-1-amine
CID 103788373
N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 107167232

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine?
The IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine (CID 107167528) is N-[1-(4-bromothiophen-2-yl)ethyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine.
What is the SMILES notation for N-[1-(4-bromothiophen-2-yl)ethyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine?
The canonical SMILES for N-[1-(4-bromothiophen-2-yl)ethyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine is COC1CC(NC(C)c2cc(Br)cs2)C1(C)C.
What is the InChIKey of N-[1-(4-bromothiophen-2-yl)ethyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine?
The InChIKey is OKJCXWSIFSGZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-8(10-5-9(14)7-17-10)15-11-6-12(16-4)13(11,2)3/h5,7-8,11-12,15H,6H2,1-4H3.
What are the key properties of N-[1-(4-bromothiophen-2-yl)ethyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine?
N-[1-(4-bromothiophen-2-yl)ethyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine has a molecular weight of 318.28 g/mol, XLogP of 3.97, 4 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]-3-methoxy-2,2-dimethylcyclobutan-1-amine is sourced from PubChem (CID 107167528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).