4-[4-(3-phenylpropyl)phenoxy]aniline

C21H21NO — CID 123730632

IUPAC4-[4-(3-phenylpropyl)phenoxy]aniline
SMILESNc1ccc(Oc2ccc(CCCc3ccccc3)cc2)cc1
InChIInChI=1S/C21H21NO/c22-19-11-15-21(16-12-19)23-20-13-9-18(10-14-20)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-16H,4,7-8,22H2
InChIKeyURIHJEPCIPPBRW-UHFFFAOYSA-N
MW303.41 g/mol
LogP5.24
Rot. Bonds6

About 4-[4-(3-phenylpropyl)phenoxy]aniline

4-[4-(3-phenylpropyl)phenoxy]aniline (PubChem CID 123730632) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-[4-(3-phenylpropyl)phenoxy]aniline.

Molecular Properties

Compound Name4-[4-(3-phenylpropyl)phenoxy]aniline
PubChem CID123730632
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name4-[4-(3-phenylpropyl)phenoxy]aniline
SMILESNc1ccc(Oc2ccc(CCCc3ccccc3)cc2)cc1
InChIInChI=1S/C21H21NO/c22-19-11-15-21(16-12-19)23-20-13-9-18(10-14-20)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-16H,4,7-8,22H2
InChIKeyURIHJEPCIPPBRW-UHFFFAOYSA-N
XLogP5.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.41
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[7-[4-(4-aminophenoxy)phenyl]heptyl]aniline
CID 59646168
4-phenoxyaniline
CID 158390066
1,4-bis(3-phenylpropyl)benzene
CID 59467322
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
4-[3-(4-aminophenoxy)propyl]aniline
CID 146744980
4-(4-aminophenoxy)aniline
CID 161415647
4-(4-phenylbutoxymethyl)aniline
CID 114332885
4-[4-[4-[2-[2-[4-[4-(4-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338538
4-[2-(4-aminophenoxy)phenoxy]aniline
CID 15373719
4-[3-(2-fluorophenyl)propyl]aniline
CID 47003655
CID 159131095
CID 159131095
4-(3-phenylmethoxyphenoxy)aniline
CID 89036367

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-phenylpropyl)phenoxy]aniline?
The IUPAC name of 4-[4-(3-phenylpropyl)phenoxy]aniline (CID 123730632) is 4-[4-(3-phenylpropyl)phenoxy]aniline.
What is the SMILES notation for 4-[4-(3-phenylpropyl)phenoxy]aniline?
The canonical SMILES for 4-[4-(3-phenylpropyl)phenoxy]aniline is Nc1ccc(Oc2ccc(CCCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-(3-phenylpropyl)phenoxy]aniline?
The InChIKey is URIHJEPCIPPBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO/c22-19-11-15-21(16-12-19)23-20-13-9-18(10-14-20)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-16H,4,7-8,22H2.
What are the key properties of 4-[4-(3-phenylpropyl)phenoxy]aniline?
4-[4-(3-phenylpropyl)phenoxy]aniline has a molecular weight of 303.41 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-phenylpropyl)phenoxy]aniline is sourced from PubChem (CID 123730632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).