4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline

C27H41NO2 — CID 54799653

IUPAC4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
SMILESCCCCCCCOc1ccc(CNc2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C27H41NO2/c1-3-5-7-9-11-21-29-26-17-13-24(14-18-26)23-28-25-15-19-27(20-16-25)30-22-12-10-8-6-4-2/h13-20,28H,3-12,21-23H2,1-2H3
InChIKeyLXVFDYMSRQYBDW-UHFFFAOYSA-N
MW411.63 g/mol
LogP8.00
Rot. Bonds17

About 4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline

4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline (PubChem CID 54799653) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is 4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
PubChem CID54799653
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
SMILESCCCCCCCOc1ccc(CNc2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C27H41NO2/c1-3-5-7-9-11-21-29-26-17-13-24(14-18-26)23-28-25-15-19-27(20-16-25)30-22-12-10-8-6-4-2/h13-20,28H,3-12,21-23H2,1-2H3
InChIKeyLXVFDYMSRQYBDW-UHFFFAOYSA-N
XLogP8.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 58.00
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
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
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-phenoxyaniline
CID 54796706
4-heptoxy-N-[(4-phenylphenyl)methyl]aniline
CID 54799378
N-[(4-hexoxyphenyl)methyl]-4-(3-methylbutoxy)aniline
CID 54799307
N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799858
N-[(4-pentoxyphenyl)methyl]-4-phenoxyaniline
CID 54796711
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

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline?
The IUPAC name of 4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline (CID 54799653) is 4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline?
The canonical SMILES for 4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline is CCCCCCCOc1ccc(CNc2ccc(OCCCCCCC)cc2)cc1.
What is the InChIKey of 4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline?
The InChIKey is LXVFDYMSRQYBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO2/c1-3-5-7-9-11-21-29-26-17-13-24(14-18-26)23-28-25-15-19-27(20-16-25)30-22-12-10-8-6-4-2/h13-20,28H,3-12,21-23H2,1-2H3.
What are the key properties of 4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline?
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline has a molecular weight of 411.63 g/mol, XLogP of 8.00, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline is sourced from PubChem (CID 54799653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).