2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol

C17H20ClNO3 — CID 83455060

IUPAC2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol
SMILESCCOc1ccc(NCc2cc(Cl)c(O)c(OCC)c2)cc1
InChIInChI=1S/C17H20ClNO3/c1-3-21-14-7-5-13(6-8-14)19-11-12-9-15(18)17(20)16(10-12)22-4-2/h5-10,19-20H,3-4,11H2,1-2H3
InChIKeyZBXRZKHMGDQUIU-UHFFFAOYSA-N
MW321.80 g/mol
LogP4.46
Rot. Bonds7

About 2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol

2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol (PubChem CID 83455060) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol
PubChem CID83455060
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol
SMILESCCOc1ccc(NCc2cc(Cl)c(O)c(OCC)c2)cc1
InChIInChI=1S/C17H20ClNO3/c1-3-21-14-7-5-13(6-8-14)19-11-12-9-15(18)17(20)16(10-12)22-4-2/h5-10,19-20H,3-4,11H2,1-2H3
InChIKeyZBXRZKHMGDQUIU-UHFFFAOYSA-N
XLogP4.46
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol
CID 29041411
2,6-dichloro-4-[(4-methoxyanilino)methyl]phenol
CID 126119272
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethoxyaniline
CID 126121641
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethoxyaniline
CID 126127578
N-[[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126118107
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-4-ethylaniline
CID 126127441
4-[(3-chloro-4-methylanilino)methyl]-2-ethoxy-6-iodophenol
CID 126127801
4-[(4-ethoxyanilino)methyl]phenol
CID 3271066
[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7359100
N-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenoxyaniline
CID 126124597
2-[2-chloro-4-[(4-ethoxyanilino)methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 5022437
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline
CID 126116410

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol?
The IUPAC name of 2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol (CID 83455060) is 2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol.
What is the SMILES notation for 2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol?
The canonical SMILES for 2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol is CCOc1ccc(NCc2cc(Cl)c(O)c(OCC)c2)cc1.
What is the InChIKey of 2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol?
The InChIKey is ZBXRZKHMGDQUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-3-21-14-7-5-13(6-8-14)19-11-12-9-15(18)17(20)16(10-12)22-4-2/h5-10,19-20H,3-4,11H2,1-2H3.
What are the key properties of 2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol?
2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol has a molecular weight of 321.80 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol is sourced from PubChem (CID 83455060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).