4-(4-methylphenoxy)aniline;hydrochloride

C13H14ClNO — CID 6602993

IUPAC4-(4-methylphenoxy)aniline;hydrochloride
SMILESCc1ccc(Oc2ccc(N)cc2)cc1.Cl
InChIInChI=1S/C13H13NO.ClH/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13;/h2-9H,14H2,1H3;1H
InChIKeyPDPVJVJGFNXYFK-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.79
Rot. Bonds2

About 4-(4-methylphenoxy)aniline;hydrochloride

4-(4-methylphenoxy)aniline;hydrochloride (PubChem CID 6602993) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 4-(4-methylphenoxy)aniline;hydrochloride.

Molecular Properties

Compound Name4-(4-methylphenoxy)aniline;hydrochloride
PubChem CID6602993
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name4-(4-methylphenoxy)aniline;hydrochloride
SMILESCc1ccc(Oc2ccc(N)cc2)cc1.Cl
InChIInChI=1S/C13H13NO.ClH/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13;/h2-9H,14H2,1H3;1H
InChIKeyPDPVJVJGFNXYFK-UHFFFAOYSA-N
XLogP3.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenoxy)aniline;hydrochloride?
The IUPAC name of 4-(4-methylphenoxy)aniline;hydrochloride (CID 6602993) is 4-(4-methylphenoxy)aniline;hydrochloride.
What is the SMILES notation for 4-(4-methylphenoxy)aniline;hydrochloride?
The canonical SMILES for 4-(4-methylphenoxy)aniline;hydrochloride is Cc1ccc(Oc2ccc(N)cc2)cc1.Cl.
What is the InChIKey of 4-(4-methylphenoxy)aniline;hydrochloride?
The InChIKey is PDPVJVJGFNXYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO.ClH/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13;/h2-9H,14H2,1H3;1H.
What are the key properties of 4-(4-methylphenoxy)aniline;hydrochloride?
4-(4-methylphenoxy)aniline;hydrochloride has a molecular weight of 235.71 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenoxy)aniline;hydrochloride is sourced from PubChem (CID 6602993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).