3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutan-1-ol

C15H20BrNO2 — CID 114629610

IUPAC3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1NCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C15H20BrNO2/c1-15(2)13(7-14(15)18)17-8-11-6-9-5-10(16)3-4-12(9)19-11/h3-5,11,13-14,17-18H,6-8H2,1-2H3
InChIKeyDITGHKQUFVZAAQ-UHFFFAOYSA-N
MW326.23 g/mol
LogP2.50
Rot. Bonds3

About 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutan-1-ol

3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutan-1-ol (PubChem CID 114629610) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutan-1-ol
PubChem CID114629610
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1NCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C15H20BrNO2/c1-15(2)13(7-14(15)18)17-8-11-6-9-5-10(16)3-4-12(9)19-11/h3-5,11,13-14,17-18H,6-8H2,1-2H3
InChIKeyDITGHKQUFVZAAQ-UHFFFAOYSA-N
XLogP2.50
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutan-1-ol 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 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutan-1-ol (CID 114629610) is 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutan-1-ol is CC1(C)C(O)CC1NCC1Cc2cc(Br)ccc2O1.
What is the InChIKey of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutan-1-ol?
The InChIKey is DITGHKQUFVZAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-15(2)13(7-14(15)18)17-8-11-6-9-5-10(16)3-4-12(9)19-11/h3-5,11,13-14,17-18H,6-8H2,1-2H3.
What are the key properties of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutan-1-ol?
3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutan-1-ol has a molecular weight of 326.23 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 114629610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).