N-[3-(3-bromophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C16H20BrNO — CID 80715267

IUPACN-[3-(3-bromophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESBrc1cccc(C2CC(NC3CC4CCC3O4)C2)c1
InChIInChI=1S/C16H20BrNO/c17-12-3-1-2-10(6-12)11-7-13(8-11)18-15-9-14-4-5-16(15)19-14/h1-3,6,11,13-16,18H,4-5,7-9H2
InChIKeyOLFXJGQJRFODHU-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.60
Rot. Bonds3

About N-[3-(3-bromophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[3-(3-bromophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80715267) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is N-[3-(3-bromophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[3-(3-bromophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80715267
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC NameN-[3-(3-bromophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESBrc1cccc(C2CC(NC3CC4CCC3O4)C2)c1
InChIInChI=1S/C16H20BrNO/c17-12-3-1-2-10(6-12)11-7-13(8-11)18-15-9-14-4-5-16(15)19-14/h1-3,6,11,13-16,18H,4-5,7-9H2
InChIKeyOLFXJGQJRFODHU-UHFFFAOYSA-N
XLogP3.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[3-(3-bromophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[3-(3-bromophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80715267) is N-[3-(3-bromophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[3-(3-bromophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[3-(3-bromophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine is Brc1cccc(C2CC(NC3CC4CCC3O4)C2)c1.
What is the InChIKey of N-[3-(3-bromophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is OLFXJGQJRFODHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c17-12-3-1-2-10(6-12)11-7-13(8-11)18-15-9-14-4-5-16(15)19-14/h1-3,6,11,13-16,18H,4-5,7-9H2.
What are the key properties of N-[3-(3-bromophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[3-(3-bromophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 322.25 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromophenyl)cyclobutyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80715267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).