N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline

C20H27NO2 — CID 39455797

IUPACN-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline
SMILESCC(C)COc1ccc(CNc2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C20H27NO2/c1-15(2)14-22-19-9-5-17(6-10-19)13-21-18-7-11-20(12-8-18)23-16(3)4/h5-12,15-16,21H,13-14H2,1-4H3
InChIKeyQXJPMKIXLFUERG-UHFFFAOYSA-N
MW313.44 g/mol
LogP5.12
Rot. Bonds8

About N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline

N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline (PubChem CID 39455797) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline
PubChem CID39455797
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC NameN-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline
SMILESCC(C)COc1ccc(CNc2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C20H27NO2/c1-15(2)14-22-19-9-5-17(6-10-19)13-21-18-7-11-20(12-8-18)23-16(3)4/h5-12,15-16,21H,13-14H2,1-4H3
InChIKeyQXJPMKIXLFUERG-UHFFFAOYSA-N
XLogP5.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline 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

4-methoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 34884368
N-[[4-(2-methylpropoxy)phenyl]methyl]-3-propan-2-yloxyaniline
CID 54802906
N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline
CID 54799891
4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 54799736
N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799858
N-benzyl-4-propan-2-yloxyaniline
CID 28969524
N,N'-bis[4-(2-methylpropoxy)phenyl]ethane-1,2-diamine
CID 54808031
4-(2-methylpropoxy)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 43911075
4-(2-methylpropoxy)-N-(2-methylpropyl)aniline
CID 83946363
N'-[3-(2-methylpropoxy)phenyl]-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54808556
4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63052213
3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 107572877

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline?
The IUPAC name of N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline (CID 39455797) is N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline?
The canonical SMILES for N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline is CC(C)COc1ccc(CNc2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline?
The InChIKey is QXJPMKIXLFUERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-15(2)14-22-19-9-5-17(6-10-19)13-21-18-7-11-20(12-8-18)23-16(3)4/h5-12,15-16,21H,13-14H2,1-4H3.
What are the key properties of N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline?
N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline has a molecular weight of 313.44 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 39455797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).