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

C20H18ClNO — CID 58019873

IUPAC4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline
SMILESCOc1ccc(Cc2ccc(N)cc2)cc1-c1cccc(Cl)c1
InChIInChI=1S/C20H18ClNO/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
InChIKeyAXZGXLIMYARFGY-UHFFFAOYSA-N
MW323.82 g/mol
LogP5.19
Rot. Bonds4

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

4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline (PubChem CID 58019873) has the molecular formula C20H18ClNO and a molecular weight of 323.82 g/mol. Its IUPAC name is 4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline.

Molecular Properties

Compound Name4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline
PubChem CID58019873
Molecular FormulaC20H18ClNO
Molecular Weight323.82 g/mol
Exact Mass323.11
IUPAC Name4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline
SMILESCOc1ccc(Cc2ccc(N)cc2)cc1-c1cccc(Cl)c1
InChIInChI=1S/C20H18ClNO/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
InChIKeyAXZGXLIMYARFGY-UHFFFAOYSA-N
XLogP5.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.82
LogP ≤ 55.19
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-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline;hydrochloride
CID 68789956
[4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]phenyl]methanamine;hydrochloride
CID 68789943
[3-(3-chlorophenyl)-4-methoxyphenyl]methyl hydrogen carbonate
CID 141248604
4-benzyl-1-methoxy-2-phenylbenzene
CID 19420150
2-[5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]propan-2-ol;hydrochloride
CID 68790293
1-[5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]-3-methylimidazolidin-2-one
CID 46213060
4-[5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]morpholine
CID 58020299
[5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methanol;[5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methyl N-ethylcarbamate;hydrochloride
CID 158204197
1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-3-methylpiperidine
CID 155556362
2-[3-(3-aminophenyl)-4-methoxyphenyl]acetic acid
CID 176513636
5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-[(2R)-2-hydroperoxypyrrolidin-1-yl]pyridine
CID 143810453
4-methoxy-3-(3-methylphenyl)aniline
CID 39243259

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline?
The IUPAC name of 4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline (CID 58019873) is 4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline.
What is the SMILES notation for 4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline?
The canonical SMILES for 4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline is COc1ccc(Cc2ccc(N)cc2)cc1-c1cccc(Cl)c1.
What is the InChIKey of 4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline?
The InChIKey is AXZGXLIMYARFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO/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.
What are the key properties of 4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline?
4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]aniline has a molecular weight of 323.82 g/mol, XLogP of 5.19, 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 is sourced from PubChem (CID 58019873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).