4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline

C11H16ClNO2 — CID 139970905

IUPAC4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline
SMILESCOC(CN(C)c1ccc(Cl)cc1)OC
InChIInChI=1S/C11H16ClNO2/c1-13(8-11(14-2)15-3)10-6-4-9(12)5-7-10/h4-7,11H,8H2,1-3H3
InChIKeyVVMHKJAHLOLFGD-UHFFFAOYSA-N
MW229.71 g/mol
LogP2.40
Rot. Bonds5

About 4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline

4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline (PubChem CID 139970905) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline.

Molecular Properties

Compound Name4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline
PubChem CID139970905
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline
SMILESCOC(CN(C)c1ccc(Cl)cc1)OC
InChIInChI=1S/C11H16ClNO2/c1-13(8-11(14-2)15-3)10-6-4-9(12)5-7-10/h4-7,11H,8H2,1-3H3
InChIKeyVVMHKJAHLOLFGD-UHFFFAOYSA-N
XLogP2.40
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline?
The IUPAC name of 4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline (CID 139970905) is 4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline.
What is the SMILES notation for 4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline?
The canonical SMILES for 4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline is COC(CN(C)c1ccc(Cl)cc1)OC.
What is the InChIKey of 4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline?
The InChIKey is VVMHKJAHLOLFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2/c1-13(8-11(14-2)15-3)10-6-4-9(12)5-7-10/h4-7,11H,8H2,1-3H3.
What are the key properties of 4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline?
4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline has a molecular weight of 229.71 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline is sourced from PubChem (CID 139970905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).