2-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-3-methylaniline

C14H20BrNO2 — CID 113365055

IUPAC2-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-3-methylaniline
SMILESCCOC1CC(Nc2cccc(C)c2Br)C1OC
InChIInChI=1S/C14H20BrNO2/c1-4-18-12-8-11(14(12)17-3)16-10-7-5-6-9(2)13(10)15/h5-7,11-12,14,16H,4,8H2,1-3H3
InChIKeyPNPOSPKHNKDYFE-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.36
Rot. Bonds5

About 2-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-3-methylaniline

2-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-3-methylaniline (PubChem CID 113365055) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-3-methylaniline.

Molecular Properties

Compound Name2-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-3-methylaniline
PubChem CID113365055
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-3-methylaniline
SMILESCCOC1CC(Nc2cccc(C)c2Br)C1OC
InChIInChI=1S/C14H20BrNO2/c1-4-18-12-8-11(14(12)17-3)16-10-7-5-6-9(2)13(10)15/h5-7,11-12,14,16H,4,8H2,1-3H3
InChIKeyPNPOSPKHNKDYFE-UHFFFAOYSA-N
XLogP3.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-3-methylaniline?
The IUPAC name of 2-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-3-methylaniline (CID 113365055) is 2-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-3-methylaniline.
What is the SMILES notation for 2-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-3-methylaniline?
The canonical SMILES for 2-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-3-methylaniline is CCOC1CC(Nc2cccc(C)c2Br)C1OC.
What is the InChIKey of 2-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-3-methylaniline?
The InChIKey is PNPOSPKHNKDYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-18-12-8-11(14(12)17-3)16-10-7-5-6-9(2)13(10)15/h5-7,11-12,14,16H,4,8H2,1-3H3.
What are the key properties of 2-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-3-methylaniline?
2-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-3-methylaniline has a molecular weight of 314.22 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-3-methylaniline is sourced from PubChem (CID 113365055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).