N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline

C25H29NO2 — CID 54799405

IUPACN-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline
SMILESCCCCCOc1ccccc1CNc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H29NO2/c1-2-3-9-18-27-25-13-8-7-12-22(25)19-26-23-14-16-24(17-15-23)28-20-21-10-5-4-6-11-21/h4-8,10-17,26H,2-3,9,18-20H2,1H3
InChIKeyFMUUXTNYZJYKNE-UHFFFAOYSA-N
MW375.51 g/mol
LogP6.45
Rot. Bonds11

About N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline

N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline (PubChem CID 54799405) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline.

Molecular Properties

Compound NameN-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline
PubChem CID54799405
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC NameN-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline
SMILESCCCCCOc1ccccc1CNc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H29NO2/c1-2-3-9-18-27-25-13-8-7-12-22(25)19-26-23-14-16-24(17-15-23)28-20-21-10-5-4-6-11-21/h4-8,10-17,26H,2-3,9,18-20H2,1H3
InChIKeyFMUUXTNYZJYKNE-UHFFFAOYSA-N
XLogP6.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 56.45
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

4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline
CID 54799636
N-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline
CID 54799401
N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 54799770
4-fluoro-N-[(2-pentoxyphenyl)methyl]aniline
CID 54796466
N-[(2-hexoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799867
N-[(2-butoxyphenyl)methyl]-4-tert-butylaniline
CID 39451770
4-ethoxy-N-[(2-propoxyphenyl)methyl]aniline
CID 39386882
butoxybenzene;1-butoxy-2-phenylmethoxybenzene;1-hexoxy-2-phenylmethoxybenzene;pentoxybenzene;1-pentoxy-2-phenylmethoxybenzene
CID 123962900
4-(2-methoxyethoxy)-N-[(2-propoxyphenyl)methyl]aniline
CID 54799789
4-hexoxy-N-[(2-methylphenyl)methyl]aniline
CID 54798876
4-propan-2-yloxy-N-[(2-propoxyphenyl)methyl]aniline
CID 39422587
4-methyl-N-[(2-propoxyphenyl)methyl]aniline
CID 39357777

Frequently Asked Questions

What is the IUPAC name of N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline?
The IUPAC name of N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline (CID 54799405) is N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline.
What is the SMILES notation for N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline?
The canonical SMILES for N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline is CCCCCOc1ccccc1CNc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline?
The InChIKey is FMUUXTNYZJYKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2/c1-2-3-9-18-27-25-13-8-7-12-22(25)19-26-23-14-16-24(17-15-23)28-20-21-10-5-4-6-11-21/h4-8,10-17,26H,2-3,9,18-20H2,1H3.
What are the key properties of N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline?
N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline has a molecular weight of 375.51 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pentoxyphenyl)methyl]-4-phenylmethoxyaniline is sourced from PubChem (CID 54799405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).