3-chloro-2-[4-[(4-methoxyanilino)methyl]phenoxy]aniline

C20H19ClN2O2 — CID 155522745

IUPAC3-chloro-2-[4-[(4-methoxyanilino)methyl]phenoxy]aniline
SMILESCOc1ccc(NCc2ccc(Oc3c(N)cccc3Cl)cc2)cc1
InChIInChI=1S/C20H19ClN2O2/c1-24-16-11-7-15(8-12-16)23-13-14-5-9-17(10-6-14)25-20-18(21)3-2-4-19(20)22/h2-12,23H,13,22H2,1H3
InChIKeyRPGKZHKRCUTZJJ-UHFFFAOYSA-N
MW354.84 g/mol
LogP5.34
Rot. Bonds6

About 3-chloro-2-[4-[(4-methoxyanilino)methyl]phenoxy]aniline

3-chloro-2-[4-[(4-methoxyanilino)methyl]phenoxy]aniline (PubChem CID 155522745) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 3-chloro-2-[4-[(4-methoxyanilino)methyl]phenoxy]aniline.

Molecular Properties

Compound Name3-chloro-2-[4-[(4-methoxyanilino)methyl]phenoxy]aniline
PubChem CID155522745
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name3-chloro-2-[4-[(4-methoxyanilino)methyl]phenoxy]aniline
SMILESCOc1ccc(NCc2ccc(Oc3c(N)cccc3Cl)cc2)cc1
InChIInChI=1S/C20H19ClN2O2/c1-24-16-11-7-15(8-12-16)23-13-14-5-9-17(10-6-14)25-20-18(21)3-2-4-19(20)22/h2-12,23H,13,22H2,1H3
InChIKeyRPGKZHKRCUTZJJ-UHFFFAOYSA-N
XLogP5.34
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.84
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-[(4-methoxyanilino)methyl]phenoxy]aniline?
The IUPAC name of 3-chloro-2-[4-[(4-methoxyanilino)methyl]phenoxy]aniline (CID 155522745) is 3-chloro-2-[4-[(4-methoxyanilino)methyl]phenoxy]aniline.
What is the SMILES notation for 3-chloro-2-[4-[(4-methoxyanilino)methyl]phenoxy]aniline?
The canonical SMILES for 3-chloro-2-[4-[(4-methoxyanilino)methyl]phenoxy]aniline is COc1ccc(NCc2ccc(Oc3c(N)cccc3Cl)cc2)cc1.
What is the InChIKey of 3-chloro-2-[4-[(4-methoxyanilino)methyl]phenoxy]aniline?
The InChIKey is RPGKZHKRCUTZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-24-16-11-7-15(8-12-16)23-13-14-5-9-17(10-6-14)25-20-18(21)3-2-4-19(20)22/h2-12,23H,13,22H2,1H3.
What are the key properties of 3-chloro-2-[4-[(4-methoxyanilino)methyl]phenoxy]aniline?
3-chloro-2-[4-[(4-methoxyanilino)methyl]phenoxy]aniline has a molecular weight of 354.84 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-[(4-methoxyanilino)methyl]phenoxy]aniline is sourced from PubChem (CID 155522745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).