N-[3-(2-bromophenyl)cyclobutyl]-3-ethoxyaniline

C18H20BrNO — CID 63452973

IUPACN-[3-(2-bromophenyl)cyclobutyl]-3-ethoxyaniline
SMILESCCOc1cccc(NC2CC(c3ccccc3Br)C2)c1
InChIInChI=1S/C18H20BrNO/c1-2-21-16-7-5-6-14(12-16)20-15-10-13(11-15)17-8-3-4-9-18(17)19/h3-9,12-13,15,20H,2,10-11H2,1H3
InChIKeyVIDFJQRWMHPFIY-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.21
Rot. Bonds5

About N-[3-(2-bromophenyl)cyclobutyl]-3-ethoxyaniline

N-[3-(2-bromophenyl)cyclobutyl]-3-ethoxyaniline (PubChem CID 63452973) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[3-(2-bromophenyl)cyclobutyl]-3-ethoxyaniline.

Molecular Properties

Compound NameN-[3-(2-bromophenyl)cyclobutyl]-3-ethoxyaniline
PubChem CID63452973
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC NameN-[3-(2-bromophenyl)cyclobutyl]-3-ethoxyaniline
SMILESCCOc1cccc(NC2CC(c3ccccc3Br)C2)c1
InChIInChI=1S/C18H20BrNO/c1-2-21-16-7-5-6-14(12-16)20-15-10-13(11-15)17-8-3-4-9-18(17)19/h3-9,12-13,15,20H,2,10-11H2,1H3
InChIKeyVIDFJQRWMHPFIY-UHFFFAOYSA-N
XLogP5.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromophenyl)cyclobutyl]-3-ethoxyaniline?
The IUPAC name of N-[3-(2-bromophenyl)cyclobutyl]-3-ethoxyaniline (CID 63452973) is N-[3-(2-bromophenyl)cyclobutyl]-3-ethoxyaniline.
What is the SMILES notation for N-[3-(2-bromophenyl)cyclobutyl]-3-ethoxyaniline?
The canonical SMILES for N-[3-(2-bromophenyl)cyclobutyl]-3-ethoxyaniline is CCOc1cccc(NC2CC(c3ccccc3Br)C2)c1.
What is the InChIKey of N-[3-(2-bromophenyl)cyclobutyl]-3-ethoxyaniline?
The InChIKey is VIDFJQRWMHPFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-2-21-16-7-5-6-14(12-16)20-15-10-13(11-15)17-8-3-4-9-18(17)19/h3-9,12-13,15,20H,2,10-11H2,1H3.
What are the key properties of N-[3-(2-bromophenyl)cyclobutyl]-3-ethoxyaniline?
N-[3-(2-bromophenyl)cyclobutyl]-3-ethoxyaniline has a molecular weight of 346.27 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromophenyl)cyclobutyl]-3-ethoxyaniline is sourced from PubChem (CID 63452973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).