4-phenylmethoxyaniline

C26H26N2O2 — CID 159966727

IUPAC4-phenylmethoxyaniline
SMILESNc1ccc(OCc2ccccc2)cc1.Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/2C13H13NO/c2*14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h2*1-9H,10,14H2
InChIKeyOEAJNUDYUIHTQU-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.70
Rot. Bonds6

About 4-phenylmethoxyaniline

4-phenylmethoxyaniline (PubChem CID 159966727) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-phenylmethoxyaniline.

Molecular Properties

Compound Name4-phenylmethoxyaniline
PubChem CID159966727
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name4-phenylmethoxyaniline
SMILESNc1ccc(OCc2ccccc2)cc1.Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/2C13H13NO/c2*14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h2*1-9H,10,14H2
InChIKeyOEAJNUDYUIHTQU-UHFFFAOYSA-N
XLogP5.70
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethane;molecular hydrogen;4-phenylmethoxyaniline
CID 142075027
4-(phenoxymethyl)aniline
CID 12712561
4-(3-phenylmethoxyphenoxy)aniline
CID 89036367
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
(4-phenylmethoxyphenyl) hypobromite
CID 151898979
4-[(4-aminophenoxy)methyl]phenol;ethane
CID 176977170
2-[2-[(4-phenylmethoxyphenoxy)methyl]phenyl]ethanamine
CID 113314859
4-(phenylmethoxymethyl)aniline
CID 11701294
1-(4-aminophenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 53405756
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
[4-(4-phenylmethoxyphenoxy)phenyl]methanamine
CID 139985270

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxyaniline?
The IUPAC name of 4-phenylmethoxyaniline (CID 159966727) is 4-phenylmethoxyaniline.
What is the SMILES notation for 4-phenylmethoxyaniline?
The canonical SMILES for 4-phenylmethoxyaniline is Nc1ccc(OCc2ccccc2)cc1.Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-phenylmethoxyaniline?
The InChIKey is OEAJNUDYUIHTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13NO/c2*14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h2*1-9H,10,14H2.
What are the key properties of 4-phenylmethoxyaniline?
4-phenylmethoxyaniline has a molecular weight of 398.51 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxyaniline is sourced from PubChem (CID 159966727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).