N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline

C21H29NO2 — CID 54799891

IUPACN-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline
SMILESCC(C)CCOc1ccc(CNc2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C21H29NO2/c1-16(2)13-14-23-20-9-5-18(6-10-20)15-22-19-7-11-21(12-8-19)24-17(3)4/h5-12,16-17,22H,13-15H2,1-4H3
InChIKeyOBESUFKPASCTKH-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.51
Rot. Bonds9

About N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline

N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline (PubChem CID 54799891) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline
PubChem CID54799891
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC NameN-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline
SMILESCC(C)CCOc1ccc(CNc2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C21H29NO2/c1-16(2)13-14-23-20-9-5-18(6-10-20)15-22-19-7-11-21(12-8-19)24-17(3)4/h5-12,16-17,22H,13-15H2,1-4H3
InChIKeyOBESUFKPASCTKH-UHFFFAOYSA-N
XLogP5.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-methylbutoxy)phenyl]methyl]aniline
CID 29039678
N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline
CID 39455797
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline
CID 54799644
N-[(4-hexoxyphenyl)methyl]-4-(3-methylbutoxy)aniline
CID 54799307
N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799858
4-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 43911086
N-benzyl-4-propan-2-yloxyaniline
CID 28969524
N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808037
N-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 46736287
4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 54799736
4-methoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 34884368
N-[[4-(2-methylpropoxy)phenyl]methyl]-3-propan-2-yloxyaniline
CID 54802906

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline?
The IUPAC name of N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline (CID 54799891) is N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline?
The canonical SMILES for N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline is CC(C)CCOc1ccc(CNc2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline?
The InChIKey is OBESUFKPASCTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-16(2)13-14-23-20-9-5-18(6-10-20)15-22-19-7-11-21(12-8-19)24-17(3)4/h5-12,16-17,22H,13-15H2,1-4H3.
What are the key properties of N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline?
N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline has a molecular weight of 327.47 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 54799891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).