3-chloro-4-methoxyaniline

C7H8ClNO — CID 21441

IUPAC3-chloro-4-methoxyaniline
SMILESCOc1ccc(N)cc1Cl
InChIInChI=1S/C7H8ClNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
InChIKeyXQVCBOLNTSUFGD-UHFFFAOYSA-N
MW157.60 g/mol
LogP1.93
Rot. Bonds1

About 3-chloro-4-methoxyaniline

3-chloro-4-methoxyaniline (PubChem CID 21441) has the molecular formula C7H8ClNO and a molecular weight of 157.60 g/mol. Its IUPAC name is 3-chloro-4-methoxyaniline.

Molecular Properties

Compound Name3-chloro-4-methoxyaniline
PubChem CID21441
Molecular FormulaC7H8ClNO
Molecular Weight157.60 g/mol
Exact Mass157.03
IUPAC Name3-chloro-4-methoxyaniline
SMILESCOc1ccc(N)cc1Cl
InChIInChI=1S/C7H8ClNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
InChIKeyXQVCBOLNTSUFGD-UHFFFAOYSA-N
XLogP1.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 51.93
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-methoxyaniline?
The IUPAC name of 3-chloro-4-methoxyaniline (CID 21441) is 3-chloro-4-methoxyaniline.
What is the SMILES notation for 3-chloro-4-methoxyaniline?
The canonical SMILES for 3-chloro-4-methoxyaniline is COc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxyaniline?
The InChIKey is XQVCBOLNTSUFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3.
What are the key properties of 3-chloro-4-methoxyaniline?
3-chloro-4-methoxyaniline has a molecular weight of 157.60 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxyaniline is sourced from PubChem (CID 21441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).