3-chloro-4-phenylmethoxyaniline

C13H12ClNO — CID 1268285

IUPAC3-chloro-4-phenylmethoxyaniline
SMILESNc1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C13H12ClNO/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10/h1-8H,9,15H2
InChIKeyWOWKZTBVWKKGJV-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.50
Rot. Bonds3

About 3-chloro-4-phenylmethoxyaniline

3-chloro-4-phenylmethoxyaniline (PubChem CID 1268285) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 3-chloro-4-phenylmethoxyaniline.

Molecular Properties

Compound Name3-chloro-4-phenylmethoxyaniline
PubChem CID1268285
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name3-chloro-4-phenylmethoxyaniline
SMILESNc1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C13H12ClNO/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10/h1-8H,9,15H2
InChIKeyWOWKZTBVWKKGJV-UHFFFAOYSA-N
XLogP3.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-phenylmethoxyaniline?
The IUPAC name of 3-chloro-4-phenylmethoxyaniline (CID 1268285) is 3-chloro-4-phenylmethoxyaniline.
What is the SMILES notation for 3-chloro-4-phenylmethoxyaniline?
The canonical SMILES for 3-chloro-4-phenylmethoxyaniline is Nc1ccc(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-phenylmethoxyaniline?
The InChIKey is WOWKZTBVWKKGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10/h1-8H,9,15H2.
What are the key properties of 3-chloro-4-phenylmethoxyaniline?
3-chloro-4-phenylmethoxyaniline has a molecular weight of 233.70 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-phenylmethoxyaniline is sourced from PubChem (CID 1268285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).