4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline

C14H20BrNO — CID 82836352

IUPAC4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline
SMILESCc1cc(Br)cc(C)c1NCC1CCC(C)O1
InChIInChI=1S/C14H20BrNO/c1-9-6-12(15)7-10(2)14(9)16-8-13-5-4-11(3)17-13/h6-7,11,13,16H,4-5,8H2,1-3H3
InChIKeyITILYYXETYQWCB-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.05
Rot. Bonds3

About 4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline

4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline (PubChem CID 82836352) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline
PubChem CID82836352
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline
SMILESCc1cc(Br)cc(C)c1NCC1CCC(C)O1
InChIInChI=1S/C14H20BrNO/c1-9-6-12(15)7-10(2)14(9)16-8-13-5-4-11(3)17-13/h6-7,11,13,16H,4-5,8H2,1-3H3
InChIKeyITILYYXETYQWCB-UHFFFAOYSA-N
XLogP4.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline 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 4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline?
The IUPAC name of 4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline (CID 82836352) is 4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline is Cc1cc(Br)cc(C)c1NCC1CCC(C)O1.
What is the InChIKey of 4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline?
The InChIKey is ITILYYXETYQWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-9-6-12(15)7-10(2)14(9)16-8-13-5-4-11(3)17-13/h6-7,11,13,16H,4-5,8H2,1-3H3.
What are the key properties of 4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline?
4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline has a molecular weight of 298.22 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline is sourced from PubChem (CID 82836352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).