4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline

C25H37NO2 — CID 54799644

IUPAC4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline
SMILESCCCCCCCOc1ccc(NCc2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C25H37NO2/c1-4-5-6-7-8-18-27-25-15-11-23(12-16-25)26-20-22-9-13-24(14-10-22)28-19-17-21(2)3/h9-16,21,26H,4-8,17-20H2,1-3H3
InChIKeyRRFSJMYLIIZNQF-UHFFFAOYSA-N
MW383.58 g/mol
LogP7.07
Rot. Bonds14

About 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline

4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline (PubChem CID 54799644) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline
PubChem CID54799644
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline
SMILESCCCCCCCOc1ccc(NCc2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C25H37NO2/c1-4-5-6-7-8-18-27-25-15-11-23(12-16-25)26-20-22-9-13-24(14-10-22)28-19-17-21(2)3/h9-16,21,26H,4-8,17-20H2,1-3H3
InChIKeyRRFSJMYLIIZNQF-UHFFFAOYSA-N
XLogP7.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 57.07
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-hexoxyphenyl)methyl]-4-(3-methylbutoxy)aniline
CID 54799307
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
N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799858
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-(3-methylbutoxy)phenyl]methyl]aniline
CID 29039678
4-iodo-N-[(4-pentoxyphenyl)methyl]aniline
CID 28975665
4-heptoxy-N-[(4-phenylphenyl)methyl]aniline
CID 54799378
N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline
CID 54796706

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline?
The IUPAC name of 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline (CID 54799644) is 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline.
What is the SMILES notation for 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline?
The canonical SMILES for 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline is CCCCCCCOc1ccc(NCc2ccc(OCCC(C)C)cc2)cc1.
What is the InChIKey of 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline?
The InChIKey is RRFSJMYLIIZNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO2/c1-4-5-6-7-8-18-27-25-15-11-23(12-16-25)26-20-22-9-13-24(14-10-22)28-19-17-21(2)3/h9-16,21,26H,4-8,17-20H2,1-3H3.
What are the key properties of 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline?
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline has a molecular weight of 383.58 g/mol, XLogP of 7.07, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54799644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).