4-(phenoxymethyl)aniline

C13H13NO — CID 12712561

IUPAC4-(phenoxymethyl)aniline
SMILESNc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C13H13NO/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-9H,10,14H2
InChIKeyPPRFHWKLSQQYEM-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.85
Rot. Bonds3

About 4-(phenoxymethyl)aniline

4-(phenoxymethyl)aniline (PubChem CID 12712561) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(phenoxymethyl)aniline.

Molecular Properties

Compound Name4-(phenoxymethyl)aniline
PubChem CID12712561
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name4-(phenoxymethyl)aniline
SMILESNc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C13H13NO/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-9H,10,14H2
InChIKeyPPRFHWKLSQQYEM-UHFFFAOYSA-N
XLogP2.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.85
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-phenylmethoxyaniline
CID 159966727
ethane;molecular hydrogen;4-phenylmethoxyaniline
CID 142075027
4-(3-phenylmethoxyphenoxy)aniline
CID 89036367
1-fluoro-4-(phenoxymethyl)benzene
CID 957495
4-[(4-aminophenoxy)methyl]phenol;ethane
CID 176977170
4-[(3-methylphenoxy)methyl]aniline
CID 16789694
4-[(3-iodophenoxy)methyl]aniline
CID 43144814
4-(phenylmethoxymethyl)aniline
CID 11701294
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
4-N-(3-phenylmethoxyphenyl)benzene-1,4-diamine
CID 171831022
4-[(4-methylsulfanylphenyl)methoxy]aniline
CID 54908756
2-[4-(phenoxymethyl)phenyl]acetic acid
CID 12832053

Frequently Asked Questions

What is the IUPAC name of 4-(phenoxymethyl)aniline?
The IUPAC name of 4-(phenoxymethyl)aniline (CID 12712561) is 4-(phenoxymethyl)aniline.
What is the SMILES notation for 4-(phenoxymethyl)aniline?
The canonical SMILES for 4-(phenoxymethyl)aniline is Nc1ccc(COc2ccccc2)cc1.
What is the InChIKey of 4-(phenoxymethyl)aniline?
The InChIKey is PPRFHWKLSQQYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-9H,10,14H2.
What are the key properties of 4-(phenoxymethyl)aniline?
4-(phenoxymethyl)aniline has a molecular weight of 199.25 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenoxymethyl)aniline is sourced from PubChem (CID 12712561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).