4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline

C25H37NO2 — CID 54799636

IUPAC4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline
SMILESCCCCCCCOc1ccc(NCc2ccccc2OCCCCC)cc1
InChIInChI=1S/C25H37NO2/c1-3-5-7-8-12-19-27-24-17-15-23(16-18-24)26-21-22-13-9-10-14-25(22)28-20-11-6-4-2/h9-10,13-18,26H,3-8,11-12,19-21H2,1-2H3
InChIKeyTUHMSYGISCQCIC-UHFFFAOYSA-N
MW383.58 g/mol
LogP7.22
Rot. Bonds15

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

4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline (PubChem CID 54799636) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is 4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline
PubChem CID54799636
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline
SMILESCCCCCCCOc1ccc(NCc2ccccc2OCCCCC)cc1
InChIInChI=1S/C25H37NO2/c1-3-5-7-8-12-19-27-24-17-15-23(16-18-24)26-21-22-13-9-10-14-25(22)28-20-11-6-4-2/h9-10,13-18,26H,3-8,11-12,19-21H2,1-2H3
InChIKeyTUHMSYGISCQCIC-UHFFFAOYSA-N
XLogP7.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 57.22
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-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 54799770
N-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799867
N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline
CID 54799405
4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline
CID 54796466
4-hexoxy-N-[(2-methylphenyl)methyl]aniline
CID 54798876
4-ethoxy-N-[(2-propoxyphenyl)methyl]aniline
CID 39386882
N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline
CID 39451770
4-(2-methoxyethoxy)-N-[(2-propoxyphenyl)methyl]aniline
CID 54799789
4-butoxy-N-[(2-chlorophenyl)methyl]aniline
CID 54798799
N-[(2-heptoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847955
N'-(2-butoxyphenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54808512
4-propan-2-yloxy-N-[(2-propoxyphenyl)methyl]aniline
CID 39422587

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline?
The IUPAC name of 4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline (CID 54799636) is 4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline?
The canonical SMILES for 4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline is CCCCCCCOc1ccc(NCc2ccccc2OCCCCC)cc1.
What is the InChIKey of 4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline?
The InChIKey is TUHMSYGISCQCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO2/c1-3-5-7-8-12-19-27-24-17-15-23(16-18-24)26-21-22-13-9-10-14-25(22)28-20-11-6-4-2/h9-10,13-18,26H,3-8,11-12,19-21H2,1-2H3.
What are the key properties of 4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline?
4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline has a molecular weight of 383.58 g/mol, XLogP of 7.22, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline is sourced from PubChem (CID 54799636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).