2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline

C25H29NO2 — CID 54801278

IUPAC2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
SMILESCCCOc1cccc(CNc2ccccc2OCCCc2ccccc2)c1
InChIInChI=1S/C25H29NO2/c1-2-17-27-23-14-8-12-22(19-23)20-26-24-15-6-7-16-25(24)28-18-9-13-21-10-4-3-5-11-21/h3-8,10-12,14-16,19,26H,2,9,13,17-18,20H2,1H3
InChIKeyCXXCRGSCBAPYPO-UHFFFAOYSA-N
MW375.51 g/mol
LogP6.10
Rot. Bonds11

About 2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline

2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline (PubChem CID 54801278) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
PubChem CID54801278
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
SMILESCCCOc1cccc(CNc2ccccc2OCCCc2ccccc2)c1
InChIInChI=1S/C25H29NO2/c1-2-17-27-23-14-8-12-22(19-23)20-26-24-15-6-7-16-25(24)28-18-9-13-21-10-4-3-5-11-21/h3-8,10-12,14-16,19,26H,2,9,13,17-18,20H2,1H3
InChIKeyCXXCRGSCBAPYPO-UHFFFAOYSA-N
XLogP6.10
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 ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-N-[(3-butoxyphenyl)methyl]aniline
CID 54801697
N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801331
2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
CID 54800051
2-(3-phenylpropoxy)-N-[(2-propoxyphenyl)methyl]aniline
CID 54801329
N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline
CID 54801229
N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline
CID 54800030
2-fluoro-N-[(3-propoxyphenyl)methyl]aniline
CID 39360348
3-[(2-propoxyanilino)methyl]phenol
CID 43682286
N-[[4-(2-ethoxyethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801303
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800021
[2-[(3-propoxyphenyl)methylamino]phenyl]methanol
CID 61017001
N-[(3-butoxyphenyl)methyl]-2-methylaniline
CID 39369088

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline?
The IUPAC name of 2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline (CID 54801278) is 2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline?
The canonical SMILES for 2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline is CCCOc1cccc(CNc2ccccc2OCCCc2ccccc2)c1.
What is the InChIKey of 2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline?
The InChIKey is CXXCRGSCBAPYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2/c1-2-17-27-23-14-8-12-22(19-23)20-26-24-15-6-7-16-25(24)28-18-9-13-21-10-4-3-5-11-21/h3-8,10-12,14-16,19,26H,2,9,13,17-18,20H2,1H3.
What are the key properties of 2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline?
2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline has a molecular weight of 375.51 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline is sourced from PubChem (CID 54801278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).