4-phenoxy-N-(3-phenylpropyl)aniline

C21H21NO — CID 39430776

IUPAC4-phenoxy-N-(3-phenylpropyl)aniline
SMILESc1ccc(CCCNc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C21H21NO/c1-3-8-18(9-4-1)10-7-17-22-19-13-15-21(16-14-19)23-20-11-5-2-6-12-20/h1-6,8-9,11-16,22H,7,10,17H2
InChIKeyPCSIGIVZRDMSBH-UHFFFAOYSA-N
MW303.41 g/mol
LogP5.52
Rot. Bonds7

About 4-phenoxy-N-(3-phenylpropyl)aniline

4-phenoxy-N-(3-phenylpropyl)aniline (PubChem CID 39430776) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-phenoxy-N-(3-phenylpropyl)aniline.

Molecular Properties

Compound Name4-phenoxy-N-(3-phenylpropyl)aniline
PubChem CID39430776
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name4-phenoxy-N-(3-phenylpropyl)aniline
SMILESc1ccc(CCCNc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C21H21NO/c1-3-8-18(9-4-1)10-7-17-22-19-13-15-21(16-14-19)23-20-11-5-2-6-12-20/h1-6,8-9,11-16,22H,7,10,17H2
InChIKeyPCSIGIVZRDMSBH-UHFFFAOYSA-N
XLogP5.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.41
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-phenoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806748
N-butyl-4-phenoxyaniline
CID 4712110
N-[2-(4-chlorophenyl)ethyl]-4-phenoxyaniline
CID 54796770
N-hexyl-4-phenoxyaniline
CID 28876890
N-heptyl-4-phenoxyaniline
CID 43129191
3-[4-(2-phenylethoxy)anilino]propan-1-ol
CID 143523886
N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline
CID 54801149
N-(3-methylbut-3-enyl)-4-phenoxyaniline
CID 114471890
N'-benzyl-N'-methyl-N-(4-phenoxyphenyl)ethane-1,2-diamine
CID 54806685
N-[3-(4-fluorophenyl)propyl]aniline
CID 91405958
4-tert-butyl-N-(4-phenylbutyl)aniline
CID 114333099
N-[3-(4-propylphenyl)propyl]aniline
CID 90752574

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-N-(3-phenylpropyl)aniline?
The IUPAC name of 4-phenoxy-N-(3-phenylpropyl)aniline (CID 39430776) is 4-phenoxy-N-(3-phenylpropyl)aniline.
What is the SMILES notation for 4-phenoxy-N-(3-phenylpropyl)aniline?
The canonical SMILES for 4-phenoxy-N-(3-phenylpropyl)aniline is c1ccc(CCCNc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-phenoxy-N-(3-phenylpropyl)aniline?
The InChIKey is PCSIGIVZRDMSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO/c1-3-8-18(9-4-1)10-7-17-22-19-13-15-21(16-14-19)23-20-11-5-2-6-12-20/h1-6,8-9,11-16,22H,7,10,17H2.
What are the key properties of 4-phenoxy-N-(3-phenylpropyl)aniline?
4-phenoxy-N-(3-phenylpropyl)aniline has a molecular weight of 303.41 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-N-(3-phenylpropyl)aniline is sourced from PubChem (CID 39430776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).