4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline

C24H35NO2 — CID 54799736

IUPAC4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
SMILESCCCCCCCOc1ccc(NCc2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C24H35NO2/c1-4-5-6-7-8-17-26-23-15-11-22(12-16-23)25-18-21-9-13-24(14-10-21)27-19-20(2)3/h9-16,20,25H,4-8,17-19H2,1-3H3
InChIKeyXVWZIIINXOSFQG-UHFFFAOYSA-N
MW369.55 g/mol
LogP6.68
Rot. Bonds13

About 4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline

4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline (PubChem CID 54799736) has the molecular formula C24H35NO2 and a molecular weight of 369.55 g/mol. Its IUPAC name is 4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
PubChem CID54799736
Molecular FormulaC24H35NO2
Molecular Weight369.55 g/mol
Exact Mass369.27
IUPAC Name4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
SMILESCCCCCCCOc1ccc(NCc2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C24H35NO2/c1-4-5-6-7-8-17-26-23-15-11-22(12-16-23)25-18-21-9-13-24(14-10-21)27-19-20(2)3/h9-16,20,25H,4-8,17-19H2,1-3H3
InChIKeyXVWZIIINXOSFQG-UHFFFAOYSA-N
XLogP6.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 56.68
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-(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
N-[(4-chlorophenyl)methyl]-4-heptoxyaniline
CID 54799311
4-fluoro-N-[(4-heptoxyphenyl)methyl]aniline
CID 54796471
4-iodo-N-[(4-pentoxyphenyl)methyl]aniline
CID 28975665
N-[[4-[2,4,4,6,6,8,8-heptakis[4-[(4-heptoxyanilino)methyl]phenyl]-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl]phenyl]methyl]-4-heptoxyaniline
CID 101021664
N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline
CID 39455797
4-methoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 34884368
N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline
CID 54796706

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline?
The IUPAC name of 4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline (CID 54799736) is 4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline.
What is the SMILES notation for 4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline?
The canonical SMILES for 4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline is CCCCCCCOc1ccc(NCc2ccc(OCC(C)C)cc2)cc1.
What is the InChIKey of 4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline?
The InChIKey is XVWZIIINXOSFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO2/c1-4-5-6-7-8-17-26-23-15-11-22(12-16-23)25-18-21-9-13-24(14-10-21)27-19-20(2)3/h9-16,20,25H,4-8,17-19H2,1-3H3.
What are the key properties of 4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline?
4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline has a molecular weight of 369.55 g/mol, XLogP of 6.68, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54799736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).