N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline

C21H29NO2 — CID 54799858

IUPACN-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline
SMILESCCCCCOc1ccc(CNc2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C21H29NO2/c1-4-5-6-15-23-20-11-7-18(8-12-20)16-22-19-9-13-21(14-10-19)24-17(2)3/h7-14,17,22H,4-6,15-16H2,1-3H3
InChIKeyGTYJHAFHRDPXBU-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.65
Rot. Bonds10

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

N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline (PubChem CID 54799858) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline
PubChem CID54799858
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC NameN-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline
SMILESCCCCCOc1ccc(CNc2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C21H29NO2/c1-4-5-6-15-23-20-11-7-18(8-12-20)16-22-19-9-13-21(14-10-19)24-17(2)3/h7-14,17,22H,4-6,15-16H2,1-3H3
InChIKeyGTYJHAFHRDPXBU-UHFFFAOYSA-N
XLogP5.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 54799736
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline
CID 54799644
N-[(4-hexoxyphenyl)methyl]-4-(3-methylbutoxy)aniline
CID 54799307
4-iodo-N-[(4-pentoxyphenyl)methyl]aniline
CID 28975665
N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline
CID 54799891
N-[(4-chlorophenyl)methyl]-4-heptoxyaniline
CID 54799311
4-fluoro-N-[(4-heptoxyphenyl)methyl]aniline
CID 54796471
N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline
CID 54801022
N-[(4-pentoxyphenyl)methyl]-4-phenoxyaniline
CID 54796711
2-(4-butoxyanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 54820264

Frequently Asked Questions

What is the IUPAC name of N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline?
The IUPAC name of N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline (CID 54799858) is N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline?
The canonical SMILES for N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline is CCCCCOc1ccc(CNc2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline?
The InChIKey is GTYJHAFHRDPXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-4-5-6-15-23-20-11-7-18(8-12-20)16-22-19-9-13-21(14-10-19)24-17(2)3/h7-14,17,22H,4-6,15-16H2,1-3H3.
What are the key properties of N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline?
N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline has a molecular weight of 327.47 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 54799858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).