2-chloro-N-(2,2-dimethoxyethyl)-5-methylaniline

C11H16ClNO2 — CID 107630559

IUPAC2-chloro-N-(2,2-dimethoxyethyl)-5-methylaniline
SMILESCOC(CNc1cc(C)ccc1Cl)OC
InChIInChI=1S/C11H16ClNO2/c1-8-4-5-9(12)10(6-8)13-7-11(14-2)15-3/h4-6,11,13H,7H2,1-3H3
InChIKeyQQONUBBHRFLFBV-UHFFFAOYSA-N
MW229.71 g/mol
LogP2.68
Rot. Bonds5

About 2-chloro-N-(2,2-dimethoxyethyl)-5-methylaniline

2-chloro-N-(2,2-dimethoxyethyl)-5-methylaniline (PubChem CID 107630559) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 2-chloro-N-(2,2-dimethoxyethyl)-5-methylaniline.

Molecular Properties

Compound Name2-chloro-N-(2,2-dimethoxyethyl)-5-methylaniline
PubChem CID107630559
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name2-chloro-N-(2,2-dimethoxyethyl)-5-methylaniline
SMILESCOC(CNc1cc(C)ccc1Cl)OC
InChIInChI=1S/C11H16ClNO2/c1-8-4-5-9(12)10(6-8)13-7-11(14-2)15-3/h4-6,11,13H,7H2,1-3H3
InChIKeyQQONUBBHRFLFBV-UHFFFAOYSA-N
XLogP2.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.68
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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Related Compounds

(2S)-1-(2-chloro-5-methylanilino)propan-2-ol
CID 107634835
N'-(2-chloro-5-methylphenyl)-2-methylpropane-1,3-diamine
CID 130604516
1-(2-chloro-5-methylanilino)butan-2-ol
CID 107634619
2-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)ethanol
CID 107634665
2-chloro-5-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 103768047
1-(2-chloro-5-methylanilino)-3-cyclopentyloxypropan-2-ol
CID 107634536
2-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline
CID 107631106
2-(2-chloro-5-methylanilino)acetic acid
CID 103691548
N-benzyl-2-chloro-5-methylaniline
CID 83290853
2-chloro-N-(3-methoxy-2-methylpropyl)-4-methylaniline
CID 116500841
ethyl 2-(2-chloro-5-methylanilino)acetate
CID 103768009
2-(2-methoxy-5-methylanilino)ethane-1,1-diol
CID 154118802

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-dimethoxyethyl)-5-methylaniline?
The IUPAC name of 2-chloro-N-(2,2-dimethoxyethyl)-5-methylaniline (CID 107630559) is 2-chloro-N-(2,2-dimethoxyethyl)-5-methylaniline.
What is the SMILES notation for 2-chloro-N-(2,2-dimethoxyethyl)-5-methylaniline?
The canonical SMILES for 2-chloro-N-(2,2-dimethoxyethyl)-5-methylaniline is COC(CNc1cc(C)ccc1Cl)OC.
What is the InChIKey of 2-chloro-N-(2,2-dimethoxyethyl)-5-methylaniline?
The InChIKey is QQONUBBHRFLFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2/c1-8-4-5-9(12)10(6-8)13-7-11(14-2)15-3/h4-6,11,13H,7H2,1-3H3.
What are the key properties of 2-chloro-N-(2,2-dimethoxyethyl)-5-methylaniline?
2-chloro-N-(2,2-dimethoxyethyl)-5-methylaniline has a molecular weight of 229.71 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-dimethoxyethyl)-5-methylaniline is sourced from PubChem (CID 107630559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).