N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline

C29H37NO2 — CID 54801229

IUPACN-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline
SMILESCCCCCCCOc1ccc(CNc2ccccc2OCCCc2ccccc2)cc1
InChIInChI=1S/C29H37NO2/c1-2-3-4-5-11-22-31-27-20-18-26(19-21-27)24-30-28-16-9-10-17-29(28)32-23-12-15-25-13-7-6-8-14-25/h6-10,13-14,16-21,30H,2-5,11-12,15,22-24H2,1H3
InChIKeyRAYBAACXFOGZCO-UHFFFAOYSA-N
MW431.62 g/mol
LogP7.66
Rot. Bonds15

About N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline

N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline (PubChem CID 54801229) has the molecular formula C29H37NO2 and a molecular weight of 431.62 g/mol. Its IUPAC name is N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline.

Molecular Properties

Compound NameN-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline
PubChem CID54801229
Molecular FormulaC29H37NO2
Molecular Weight431.62 g/mol
Exact Mass431.28
IUPAC NameN-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline
SMILESCCCCCCCOc1ccc(CNc2ccccc2OCCCc2ccccc2)cc1
InChIInChI=1S/C29H37NO2/c1-2-3-4-5-11-22-31-27-20-18-26(19-21-27)24-30-28-16-9-10-17-29(28)32-23-12-15-25-13-7-6-8-14-25/h6-10,13-14,16-21,30H,2-5,11-12,15,22-24H2,1H3
InChIKeyRAYBAACXFOGZCO-UHFFFAOYSA-N
XLogP7.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(2-ethoxyethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801303
2-(2-ethoxyethoxy)-N-[(4-heptoxyphenyl)methyl]aniline
CID 54801750
N-[[4-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801301
2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
CID 54801278
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
N-[[4-(2-phenylethoxy)phenyl]methyl]-2-phenylmethoxyaniline
CID 54801515
2-butoxy-N-[(3-butoxyphenyl)methyl]aniline
CID 54801697
2-(2-ethoxyethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54801760
2-(3-phenylpropoxy)-N-[(2-propoxyphenyl)methyl]aniline
CID 54801329
N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804818
N-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline
CID 54800428
2-(2-ethoxyethoxy)-N-[(4-propoxyphenyl)methyl]aniline
CID 54801709

Frequently Asked Questions

What is the IUPAC name of N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline?
The IUPAC name of N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline (CID 54801229) is N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline.
What is the SMILES notation for N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline?
The canonical SMILES for N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline is CCCCCCCOc1ccc(CNc2ccccc2OCCCc2ccccc2)cc1.
What is the InChIKey of N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline?
The InChIKey is RAYBAACXFOGZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO2/c1-2-3-4-5-11-22-31-27-20-18-26(19-21-27)24-30-28-16-9-10-17-29(28)32-23-12-15-25-13-7-6-8-14-25/h6-10,13-14,16-21,30H,2-5,11-12,15,22-24H2,1H3.
What are the key properties of N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline?
N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline has a molecular weight of 431.62 g/mol, XLogP of 7.66, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline is sourced from PubChem (CID 54801229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).