N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-methoxyphenyl)cyclobutan-1-amine

C17H20BrNOS — CID 106043404

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-methoxyphenyl)cyclobutan-1-amine
SMILESCOc1cccc(C2CC(NCCc3ccc(Br)s3)C2)c1
InChIInChI=1S/C17H20BrNOS/c1-20-15-4-2-3-12(11-15)13-9-14(10-13)19-8-7-16-5-6-17(18)21-16/h2-6,11,13-14,19H,7-10H2,1H3
InChIKeyXXPPJZSOLJDUOX-UHFFFAOYSA-N
MW366.32 g/mol
LogP4.60
Rot. Bonds6

About N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-methoxyphenyl)cyclobutan-1-amine

N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-methoxyphenyl)cyclobutan-1-amine (PubChem CID 106043404) has the molecular formula C17H20BrNOS and a molecular weight of 366.32 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-methoxyphenyl)cyclobutan-1-amine.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-methoxyphenyl)cyclobutan-1-amine
PubChem CID106043404
Molecular FormulaC17H20BrNOS
Molecular Weight366.32 g/mol
Exact Mass365.04
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-methoxyphenyl)cyclobutan-1-amine
SMILESCOc1cccc(C2CC(NCCc3ccc(Br)s3)C2)c1
InChIInChI=1S/C17H20BrNOS/c1-20-15-4-2-3-12(11-15)13-9-14(10-13)19-8-7-16-5-6-17(18)21-16/h2-6,11,13-14,19H,7-10H2,1H3
InChIKeyXXPPJZSOLJDUOX-UHFFFAOYSA-N
XLogP4.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxyphenyl)-N-(2-methylsulfanylethyl)cyclobutan-1-amine
CID 63981363
N-[2-(cyclopenten-1-yl)ethyl]-3-(3-methoxyphenyl)cyclobutan-1-amine
CID 106169746
3-(3-methoxyphenyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]cyclobutan-1-amine
CID 63238922
3-(3-bromophenyl)-N-[(5-bromothiophen-2-yl)methyl]cyclobutan-1-amine
CID 63452022
N-[2-(5-bromothiophen-2-yl)ethyl]-3,5-dimethylcyclohexan-1-amine
CID 114140004
N-[2-[[3-(3-methoxyphenyl)cyclobutyl]amino]ethyl]methanesulfonamide
CID 43634854
N'-cyclopropyl-N-[3-(3-methoxyphenyl)cyclobutyl]-N'-methylethane-1,2-diamine
CID 62975535
3-(3-methoxyphenyl)-N-[2-(oxolan-2-yl)ethyl]cyclobutan-1-amine
CID 61040203
N-(2,3-dimethylbutyl)-3-(3-methoxyphenyl)cyclobutan-1-amine
CID 64569258
N-(2,2-dimethylbutyl)-3-(3-methoxyphenyl)cyclobutan-1-amine
CID 103699490
N-[2-(5-bromothiophen-2-yl)ethyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 106042610
3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]pentan-3-ol
CID 65107986

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-methoxyphenyl)cyclobutan-1-amine?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-methoxyphenyl)cyclobutan-1-amine (CID 106043404) is N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-methoxyphenyl)cyclobutan-1-amine.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-methoxyphenyl)cyclobutan-1-amine?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-methoxyphenyl)cyclobutan-1-amine is COc1cccc(C2CC(NCCc3ccc(Br)s3)C2)c1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-methoxyphenyl)cyclobutan-1-amine?
The InChIKey is XXPPJZSOLJDUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNOS/c1-20-15-4-2-3-12(11-15)13-9-14(10-13)19-8-7-16-5-6-17(18)21-16/h2-6,11,13-14,19H,7-10H2,1H3.
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-methoxyphenyl)cyclobutan-1-amine?
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-methoxyphenyl)cyclobutan-1-amine has a molecular weight of 366.32 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-methoxyphenyl)cyclobutan-1-amine is sourced from PubChem (CID 106043404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).