4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline;hydrochloride

C20H19Cl2NO — CID 68789956

IUPAC4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline;hydrochloride
SMILESCOc1ccc(Cc2ccc(N)cc2)cc1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C20H18ClNO.ClH/c1-23-20-10-7-15(11-14-5-8-18(22)9-6-14)12-19(20)16-3-2-4-17(21)13-16;/h2-10,12-13H,11,22H2,1H3;1H
InChIKeySKAAXBIYQCUNOJ-UHFFFAOYSA-N
MW360.28 g/mol
LogP5.61
Rot. Bonds4

About 4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline;hydrochloride

4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline;hydrochloride (PubChem CID 68789956) has the molecular formula C20H19Cl2NO and a molecular weight of 360.28 g/mol. Its IUPAC name is 4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline;hydrochloride.

Molecular Properties

Compound Name4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline;hydrochloride
PubChem CID68789956
Molecular FormulaC20H19Cl2NO
Molecular Weight360.28 g/mol
Exact Mass359.08
IUPAC Name4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline;hydrochloride
SMILESCOc1ccc(Cc2ccc(N)cc2)cc1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C20H18ClNO.ClH/c1-23-20-10-7-15(11-14-5-8-18(22)9-6-14)12-19(20)16-3-2-4-17(21)13-16;/h2-10,12-13H,11,22H2,1H3;1H
InChIKeySKAAXBIYQCUNOJ-UHFFFAOYSA-N
XLogP5.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.28
LogP ≤ 55.61
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-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline;hydrochloride?
The IUPAC name of 4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline;hydrochloride (CID 68789956) is 4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline;hydrochloride.
What is the SMILES notation for 4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline;hydrochloride?
The canonical SMILES for 4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline;hydrochloride is COc1ccc(Cc2ccc(N)cc2)cc1-c1cccc(Cl)c1.Cl.
What is the InChIKey of 4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline;hydrochloride?
The InChIKey is SKAAXBIYQCUNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO.ClH/c1-23-20-10-7-15(11-14-5-8-18(22)9-6-14)12-19(20)16-3-2-4-17(21)13-16;/h2-10,12-13H,11,22H2,1H3;1H.
What are the key properties of 4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline;hydrochloride?
4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline;hydrochloride has a molecular weight of 360.28 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline;hydrochloride is sourced from PubChem (CID 68789956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).