2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline

C25H29NO3 — CID 54800021

IUPAC2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
SMILESCC(C)COc1ccccc1NCc1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C25H29NO3/c1-20(2)19-29-25-14-7-6-13-24(25)26-18-21-9-8-12-23(17-21)28-16-15-27-22-10-4-3-5-11-22/h3-14,17,20,26H,15-16,18-19H2,1-2H3
InChIKeyVNOKEHFUYDKPDN-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.79
Rot. Bonds11

About 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline

2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline (PubChem CID 54800021) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
PubChem CID54800021
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
SMILESCC(C)COc1ccccc1NCc1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C25H29NO3/c1-20(2)19-29-25-14-7-6-13-24(25)26-18-21-9-8-12-23(17-21)28-16-15-27-22-10-4-3-5-11-22/h3-14,17,20,26H,15-16,18-19H2,1-2H3
InChIKeyVNOKEHFUYDKPDN-UHFFFAOYSA-N
XLogP5.79
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]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

Related Compounds

2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
CID 54800051
N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline
CID 54800030
N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801331
2-butoxy-N-[(3-butoxyphenyl)methyl]aniline
CID 54801697
N-[[4-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801301
2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
CID 54801278
N-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline
CID 54801132
2-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)aniline
CID 54864920
3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800842
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801649
2-(2-ethoxyethoxy)-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 54801824
2-ethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 54798124

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline?
The IUPAC name of 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline (CID 54800021) is 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline?
The canonical SMILES for 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline is CC(C)COc1ccccc1NCc1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline?
The InChIKey is VNOKEHFUYDKPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-20(2)19-29-25-14-7-6-13-24(25)26-18-21-9-8-12-23(17-21)28-16-15-27-22-10-4-3-5-11-22/h3-14,17,20,26H,15-16,18-19H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline?
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline has a molecular weight of 391.51 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54800021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).