4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyaniline

C11H14ClNO2 — CID 106436606

IUPAC4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyaniline
SMILESCOc1cc(N)ccc1OC/C(C)=C/Cl
InChIInChI=1S/C11H14ClNO2/c1-8(6-12)7-15-10-4-3-9(13)5-11(10)14-2/h3-6H,7,13H2,1-2H3/b8-6+
InChIKeyQYKWIURBNICMRZ-SOFGYWHQSA-N
MW227.69 g/mol
LogP2.80
Rot. Bonds4

About 4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyaniline

4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyaniline (PubChem CID 106436606) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyaniline.

Molecular Properties

Compound Name4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyaniline
PubChem CID106436606
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyaniline
SMILESCOc1cc(N)ccc1OC/C(C)=C/Cl
InChIInChI=1S/C11H14ClNO2/c1-8(6-12)7-15-10-4-3-9(13)5-11(10)14-2/h3-6H,7,13H2,1-2H3/b8-6+
InChIKeyQYKWIURBNICMRZ-SOFGYWHQSA-N
XLogP2.80
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-methylaniline
CID 106436595
2-(4-amino-2-methoxyphenoxy)-N-(cyanomethyl)acetamide
CID 62109940
3-(4-amino-2-methoxyphenoxy)propan-1-ol
CID 21422985
tert-butyl 2-(4-amino-2-methoxyphenoxy)acetate
CID 58858064
2-(5-amino-2-methoxyphenoxy)acetic acid
CID 59419305
4-(3-ethoxypropoxy)-3-methoxyaniline
CID 65176717
1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]propan-2-amine
CID 106439702
2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone
CID 62110109
3-(4-amino-2-methoxyphenoxy)propane-1,2-diol
CID 82842415
3-methoxy-4-phenylmethoxyaniline
CID 27226
(1R)-1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine
CID 106437118
1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine
CID 106437114

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyaniline?
The IUPAC name of 4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyaniline (CID 106436606) is 4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyaniline.
What is the SMILES notation for 4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyaniline?
The canonical SMILES for 4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyaniline is COc1cc(N)ccc1OC/C(C)=C/Cl.
What is the InChIKey of 4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyaniline?
The InChIKey is QYKWIURBNICMRZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-8(6-12)7-15-10-4-3-9(13)5-11(10)14-2/h3-6H,7,13H2,1-2H3/b8-6+.
What are the key properties of 4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyaniline?
4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyaniline has a molecular weight of 227.69 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyaniline is sourced from PubChem (CID 106436606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).