4-(2-chloroethoxy)-3-(prop-2-enoxymethyl)aniline

C12H16ClNO2 — CID 53364038

IUPAC4-(2-chloroethoxy)-3-(prop-2-enoxymethyl)aniline
SMILESC=CCOCc1cc(N)ccc1OCCCl
InChIInChI=1S/C12H16ClNO2/c1-2-6-15-9-10-8-11(14)3-4-12(10)16-7-5-13/h2-4,8H,1,5-7,9,14H2
InChIKeyVYSMZKMFYRHJDD-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.59
Rot. Bonds7

About 4-(2-chloroethoxy)-3-(prop-2-enoxymethyl)aniline

4-(2-chloroethoxy)-3-(prop-2-enoxymethyl)aniline (PubChem CID 53364038) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-(2-chloroethoxy)-3-(prop-2-enoxymethyl)aniline.

Molecular Properties

Compound Name4-(2-chloroethoxy)-3-(prop-2-enoxymethyl)aniline
PubChem CID53364038
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name4-(2-chloroethoxy)-3-(prop-2-enoxymethyl)aniline
SMILESC=CCOCc1cc(N)ccc1OCCCl
InChIInChI=1S/C12H16ClNO2/c1-2-6-15-9-10-8-11(14)3-4-12(10)16-7-5-13/h2-4,8H,1,5-7,9,14H2
InChIKeyVYSMZKMFYRHJDD-UHFFFAOYSA-N
XLogP2.59
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethoxy)-3-(prop-2-enoxymethyl)aniline?
The IUPAC name of 4-(2-chloroethoxy)-3-(prop-2-enoxymethyl)aniline (CID 53364038) is 4-(2-chloroethoxy)-3-(prop-2-enoxymethyl)aniline.
What is the SMILES notation for 4-(2-chloroethoxy)-3-(prop-2-enoxymethyl)aniline?
The canonical SMILES for 4-(2-chloroethoxy)-3-(prop-2-enoxymethyl)aniline is C=CCOCc1cc(N)ccc1OCCCl.
What is the InChIKey of 4-(2-chloroethoxy)-3-(prop-2-enoxymethyl)aniline?
The InChIKey is VYSMZKMFYRHJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-2-6-15-9-10-8-11(14)3-4-12(10)16-7-5-13/h2-4,8H,1,5-7,9,14H2.
What are the key properties of 4-(2-chloroethoxy)-3-(prop-2-enoxymethyl)aniline?
4-(2-chloroethoxy)-3-(prop-2-enoxymethyl)aniline has a molecular weight of 241.72 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethoxy)-3-(prop-2-enoxymethyl)aniline is sourced from PubChem (CID 53364038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).