N-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine

C18H23NO — CID 39368491

IUPACN-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine
SMILESCc1ccc(C)c(OCCNCc2ccccc2)c1C
InChIInChI=1S/C18H23NO/c1-14-9-10-15(2)18(16(14)3)20-12-11-19-13-17-7-5-4-6-8-17/h4-10,19H,11-13H2,1-3H3
InChIKeyFJFAKEXDZBIBFG-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.78
Rot. Bonds6

About N-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine

N-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine (PubChem CID 39368491) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is N-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine.

Molecular Properties

Compound NameN-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine
PubChem CID39368491
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC NameN-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine
SMILESCc1ccc(C)c(OCCNCc2ccccc2)c1C
InChIInChI=1S/C18H23NO/c1-14-9-10-15(2)18(16(14)3)20-12-11-19-13-17-7-5-4-6-8-17/h4-10,19H,11-13H2,1-3H3
InChIKeyFJFAKEXDZBIBFG-UHFFFAOYSA-N
XLogP3.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
CID 113101115
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine
CID 39394396
N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine
CID 2262500
N-benzyl-2-(2-propoxyphenoxy)ethanamine
CID 62573087
N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine
CID 2181552
N-benzyl-2-(2-bromo-6-methoxyphenoxy)ethanamine
CID 83140186
4-[[3-(2,6-dimethylphenoxy)propylamino]methyl]phenol
CID 122574298
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-benzyl-2-methoxyethanamine;fluoromethane
CID 176962791
1-methyl-1-phenyl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974328
2-butoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]ethanamine
CID 62597704
1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974315

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine?
The IUPAC name of N-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine (CID 39368491) is N-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine.
What is the SMILES notation for N-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine?
The canonical SMILES for N-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine is Cc1ccc(C)c(OCCNCc2ccccc2)c1C.
What is the InChIKey of N-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine?
The InChIKey is FJFAKEXDZBIBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-14-9-10-15(2)18(16(14)3)20-12-11-19-13-17-7-5-4-6-8-17/h4-10,19H,11-13H2,1-3H3.
What are the key properties of N-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine?
N-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine has a molecular weight of 269.39 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine is sourced from PubChem (CID 39368491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).