N-benzyl-2-(2,4-dimethylphenoxy)ethanamine

C17H21NO — CID 2298404

IUPACN-benzyl-2-(2,4-dimethylphenoxy)ethanamine
SMILESCc1ccc(OCCNCc2ccccc2)c(C)c1
InChIInChI=1S/C17H21NO/c1-14-8-9-17(15(2)12-14)19-11-10-18-13-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeyMSADMIDVXOMMAV-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.47
Rot. Bonds6

About N-benzyl-2-(2,4-dimethylphenoxy)ethanamine

N-benzyl-2-(2,4-dimethylphenoxy)ethanamine (PubChem CID 2298404) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is N-benzyl-2-(2,4-dimethylphenoxy)ethanamine.

Molecular Properties

Compound NameN-benzyl-2-(2,4-dimethylphenoxy)ethanamine
PubChem CID2298404
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC NameN-benzyl-2-(2,4-dimethylphenoxy)ethanamine
SMILESCc1ccc(OCCNCc2ccccc2)c(C)c1
InChIInChI=1S/C17H21NO/c1-14-8-9-17(15(2)12-14)19-11-10-18-13-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeyMSADMIDVXOMMAV-UHFFFAOYSA-N
XLogP3.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2,4-dimethylphenoxy)ethanamine?
The IUPAC name of N-benzyl-2-(2,4-dimethylphenoxy)ethanamine (CID 2298404) is N-benzyl-2-(2,4-dimethylphenoxy)ethanamine.
What is the SMILES notation for N-benzyl-2-(2,4-dimethylphenoxy)ethanamine?
The canonical SMILES for N-benzyl-2-(2,4-dimethylphenoxy)ethanamine is Cc1ccc(OCCNCc2ccccc2)c(C)c1.
What is the InChIKey of N-benzyl-2-(2,4-dimethylphenoxy)ethanamine?
The InChIKey is MSADMIDVXOMMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-14-8-9-17(15(2)12-14)19-11-10-18-13-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3.
What are the key properties of N-benzyl-2-(2,4-dimethylphenoxy)ethanamine?
N-benzyl-2-(2,4-dimethylphenoxy)ethanamine has a molecular weight of 255.36 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2,4-dimethylphenoxy)ethanamine is sourced from PubChem (CID 2298404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).