3-(aminomethyl)-3-(4-bromophenyl)cyclobutan-1-one

C11H12BrNO — CID 64904192

IUPAC3-(aminomethyl)-3-(4-bromophenyl)cyclobutan-1-one
SMILESNCC1(c2ccc(Br)cc2)CC(=O)C1
InChIInChI=1S/C11H12BrNO/c12-9-3-1-8(2-4-9)11(7-13)5-10(14)6-11/h1-4H,5-7,13H2
InChIKeyNJVBEZKZEMLIOT-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.01
Rot. Bonds2

About 3-(aminomethyl)-3-(4-bromophenyl)cyclobutan-1-one

3-(aminomethyl)-3-(4-bromophenyl)cyclobutan-1-one (PubChem CID 64904192) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 3-(aminomethyl)-3-(4-bromophenyl)cyclobutan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-3-(4-bromophenyl)cyclobutan-1-one
PubChem CID64904192
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name3-(aminomethyl)-3-(4-bromophenyl)cyclobutan-1-one
SMILESNCC1(c2ccc(Br)cc2)CC(=O)C1
InChIInChI=1S/C11H12BrNO/c12-9-3-1-8(2-4-9)11(7-13)5-10(14)6-11/h1-4H,5-7,13H2
InChIKeyNJVBEZKZEMLIOT-UHFFFAOYSA-N
XLogP2.01
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3-(4-bromophenyl)cyclobutan-1-one?
The IUPAC name of 3-(aminomethyl)-3-(4-bromophenyl)cyclobutan-1-one (CID 64904192) is 3-(aminomethyl)-3-(4-bromophenyl)cyclobutan-1-one.
What is the SMILES notation for 3-(aminomethyl)-3-(4-bromophenyl)cyclobutan-1-one?
The canonical SMILES for 3-(aminomethyl)-3-(4-bromophenyl)cyclobutan-1-one is NCC1(c2ccc(Br)cc2)CC(=O)C1.
What is the InChIKey of 3-(aminomethyl)-3-(4-bromophenyl)cyclobutan-1-one?
The InChIKey is NJVBEZKZEMLIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c12-9-3-1-8(2-4-9)11(7-13)5-10(14)6-11/h1-4H,5-7,13H2.
What are the key properties of 3-(aminomethyl)-3-(4-bromophenyl)cyclobutan-1-one?
3-(aminomethyl)-3-(4-bromophenyl)cyclobutan-1-one has a molecular weight of 254.13 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3-(4-bromophenyl)cyclobutan-1-one is sourced from PubChem (CID 64904192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).