N-benzyl-2-(2-bromo-4,6-dimethylphenoxy)-N-methylethanamine

C18H22BrNO — CID 888153

IUPACN-benzyl-2-(2-bromo-4,6-dimethylphenoxy)-N-methylethanamine
SMILESCc1cc(C)c(OCCN(C)Cc2ccccc2)c(Br)c1
InChIInChI=1S/C18H22BrNO/c1-14-11-15(2)18(17(19)12-14)21-10-9-20(3)13-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13H2,1-3H3
InChIKeySIBQPTPZFXIELI-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.58
Rot. Bonds6

About N-benzyl-2-(2-bromo-4,6-dimethylphenoxy)-N-methylethanamine

N-benzyl-2-(2-bromo-4,6-dimethylphenoxy)-N-methylethanamine (PubChem CID 888153) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-benzyl-2-(2-bromo-4,6-dimethylphenoxy)-N-methylethanamine.

Molecular Properties

Compound NameN-benzyl-2-(2-bromo-4,6-dimethylphenoxy)-N-methylethanamine
PubChem CID888153
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-benzyl-2-(2-bromo-4,6-dimethylphenoxy)-N-methylethanamine
SMILESCc1cc(C)c(OCCN(C)Cc2ccccc2)c(Br)c1
InChIInChI=1S/C18H22BrNO/c1-14-11-15(2)18(17(19)12-14)21-10-9-20(3)13-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13H2,1-3H3
InChIKeySIBQPTPZFXIELI-UHFFFAOYSA-N
XLogP4.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-benzyl-2-(2-bromo-4,6-dimethylphenoxy)-N-methylethanamine with MolForge

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

Launch Full Analysis

Related Compounds

(2-(4-bromophenoxy)phenyl)-N,N-dimethylmethanamine
CID 23378645
N-[2-(benzyloxy)-5-bromobenzyl]-N-(3-ethoxypropyl)amine
CID 1814803
N-benzyl-3-(2-bromophenoxy)-N-methyl-1-propanamine
CID 2184268
1-[4-(2-Bromo-4,6-dimethylphenoxy)butyl]-4-methylpiperidine
CID 2426187
1-[(5-Bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-bromophenoxy)propan-2-ol
CID 5173324
(5-bromo-2-(4-(trifluoromethyl)phenoxy)phenyl)-N,N-dimethylmethanamine
CID 44568174
(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 137652334
(5-Bromo-2-ethoxy-benzyl)-diethyl-amine
CID 16682467
4-[(3-Bromo-4-methoxyphenyl)methyl]morpholine
CID 3142363
US9872852, Example 67
CID 117941909
Cambridge id 7337377
CID 2183632
Cambridge id 7010074
CID 2298404

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-bromo-4,6-dimethylphenoxy)-N-methylethanamine?
The IUPAC name of N-benzyl-2-(2-bromo-4,6-dimethylphenoxy)-N-methylethanamine (CID 888153) is N-benzyl-2-(2-bromo-4,6-dimethylphenoxy)-N-methylethanamine.
What is the SMILES notation for N-benzyl-2-(2-bromo-4,6-dimethylphenoxy)-N-methylethanamine?
The canonical SMILES for N-benzyl-2-(2-bromo-4,6-dimethylphenoxy)-N-methylethanamine is Cc1cc(C)c(OCCN(C)Cc2ccccc2)c(Br)c1.
What is the InChIKey of N-benzyl-2-(2-bromo-4,6-dimethylphenoxy)-N-methylethanamine?
The InChIKey is SIBQPTPZFXIELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-14-11-15(2)18(17(19)12-14)21-10-9-20(3)13-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13H2,1-3H3.
What are the key properties of N-benzyl-2-(2-bromo-4,6-dimethylphenoxy)-N-methylethanamine?
N-benzyl-2-(2-bromo-4,6-dimethylphenoxy)-N-methylethanamine has a molecular weight of 348.28 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2-bromo-4,6-dimethylphenoxy)-N-methylethanamine is sourced from PubChem (CID 888153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).