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

C10H14ClNO2 — CID 63686469

IUPAC4-chloro-N-(2,2-dimethoxyethyl)aniline
SMILESCOC(CNc1ccc(Cl)cc1)OC
InChIInChI=1S/C10H14ClNO2/c1-13-10(14-2)7-12-9-5-3-8(11)4-6-9/h3-6,10,12H,7H2,1-2H3
InChIKeyVLBSVKRHSMYGPP-UHFFFAOYSA-N
MW215.68 g/mol
LogP2.37
Rot. Bonds5

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

4-chloro-N-(2,2-dimethoxyethyl)aniline (PubChem CID 63686469) has the molecular formula C10H14ClNO2 and a molecular weight of 215.68 g/mol. Its IUPAC name is 4-chloro-N-(2,2-dimethoxyethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(2,2-dimethoxyethyl)aniline
PubChem CID63686469
Molecular FormulaC10H14ClNO2
Molecular Weight215.68 g/mol
Exact Mass215.07
IUPAC Name4-chloro-N-(2,2-dimethoxyethyl)aniline
SMILESCOC(CNc1ccc(Cl)cc1)OC
InChIInChI=1S/C10H14ClNO2/c1-13-10(14-2)7-12-9-5-3-8(11)4-6-9/h3-6,10,12H,7H2,1-2H3
InChIKeyVLBSVKRHSMYGPP-UHFFFAOYSA-N
XLogP2.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 52.37
H-Bond Donors ≤ 51
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)aniline?
The IUPAC name of 4-chloro-N-(2,2-dimethoxyethyl)aniline (CID 63686469) is 4-chloro-N-(2,2-dimethoxyethyl)aniline.
What is the SMILES notation for 4-chloro-N-(2,2-dimethoxyethyl)aniline?
The canonical SMILES for 4-chloro-N-(2,2-dimethoxyethyl)aniline is COC(CNc1ccc(Cl)cc1)OC.
What is the InChIKey of 4-chloro-N-(2,2-dimethoxyethyl)aniline?
The InChIKey is VLBSVKRHSMYGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2/c1-13-10(14-2)7-12-9-5-3-8(11)4-6-9/h3-6,10,12H,7H2,1-2H3.
What are the key properties of 4-chloro-N-(2,2-dimethoxyethyl)aniline?
4-chloro-N-(2,2-dimethoxyethyl)aniline has a molecular weight of 215.68 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,2-dimethoxyethyl)aniline is sourced from PubChem (CID 63686469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).