3-(3-bromophenyl)-N-(3-ethoxycyclobutyl)cyclobutan-1-amine

C16H22BrNO — CID 106704309

IUPAC3-(3-bromophenyl)-N-(3-ethoxycyclobutyl)cyclobutan-1-amine
SMILESCCOC1CC(NC2CC(c3cccc(Br)c3)C2)C1
InChIInChI=1S/C16H22BrNO/c1-2-19-16-9-15(10-16)18-14-7-12(8-14)11-4-3-5-13(17)6-11/h3-6,12,14-16,18H,2,7-10H2,1H3
InChIKeyYMLLZBZWWHAGAT-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.85
Rot. Bonds5

About 3-(3-bromophenyl)-N-(3-ethoxycyclobutyl)cyclobutan-1-amine

3-(3-bromophenyl)-N-(3-ethoxycyclobutyl)cyclobutan-1-amine (PubChem CID 106704309) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-(3-ethoxycyclobutyl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-(3-ethoxycyclobutyl)cyclobutan-1-amine
PubChem CID106704309
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name3-(3-bromophenyl)-N-(3-ethoxycyclobutyl)cyclobutan-1-amine
SMILESCCOC1CC(NC2CC(c3cccc(Br)c3)C2)C1
InChIInChI=1S/C16H22BrNO/c1-2-19-16-9-15(10-16)18-14-7-12(8-14)11-4-3-5-13(17)6-11/h3-6,12,14-16,18H,2,7-10H2,1H3
InChIKeyYMLLZBZWWHAGAT-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-(3-ethoxycyclobutyl)cyclobutan-1-amine?
The IUPAC name of 3-(3-bromophenyl)-N-(3-ethoxycyclobutyl)cyclobutan-1-amine (CID 106704309) is 3-(3-bromophenyl)-N-(3-ethoxycyclobutyl)cyclobutan-1-amine.
What is the SMILES notation for 3-(3-bromophenyl)-N-(3-ethoxycyclobutyl)cyclobutan-1-amine?
The canonical SMILES for 3-(3-bromophenyl)-N-(3-ethoxycyclobutyl)cyclobutan-1-amine is CCOC1CC(NC2CC(c3cccc(Br)c3)C2)C1.
What is the InChIKey of 3-(3-bromophenyl)-N-(3-ethoxycyclobutyl)cyclobutan-1-amine?
The InChIKey is YMLLZBZWWHAGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-2-19-16-9-15(10-16)18-14-7-12(8-14)11-4-3-5-13(17)6-11/h3-6,12,14-16,18H,2,7-10H2,1H3.
What are the key properties of 3-(3-bromophenyl)-N-(3-ethoxycyclobutyl)cyclobutan-1-amine?
3-(3-bromophenyl)-N-(3-ethoxycyclobutyl)cyclobutan-1-amine has a molecular weight of 324.26 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-(3-ethoxycyclobutyl)cyclobutan-1-amine is sourced from PubChem (CID 106704309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).