4-(2,2-dimethoxyethyl)aniline

C10H15NO2 — CID 18173527

IUPAC4-(2,2-dimethoxyethyl)aniline
SMILESCOC(Cc1ccc(N)cc1)OC
InChIInChI=1S/C10H15NO2/c1-12-10(13-2)7-8-3-5-9(11)6-4-8/h3-6,10H,7,11H2,1-2H3
InChIKeyVMTBZWCYAQYHBL-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.43
Rot. Bonds4

About 4-(2,2-dimethoxyethyl)aniline

4-(2,2-dimethoxyethyl)aniline (PubChem CID 18173527) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 4-(2,2-dimethoxyethyl)aniline.

Molecular Properties

Compound Name4-(2,2-dimethoxyethyl)aniline
PubChem CID18173527
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name4-(2,2-dimethoxyethyl)aniline
SMILESCOC(Cc1ccc(N)cc1)OC
InChIInChI=1S/C10H15NO2/c1-12-10(13-2)7-8-3-5-9(11)6-4-8/h3-6,10H,7,11H2,1-2H3
InChIKeyVMTBZWCYAQYHBL-UHFFFAOYSA-N
XLogP1.43
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-(2,2-dimethoxyethyl)benzene
CID 11550515
(2S)-3-(4-aminophenyl)-2-methoxypropanoic acid
CID 67008033
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
[2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]phosphonic acid
CID 87763045
3-(4-aminophenyl)-2-ethoxypropane-1,1-diol
CID 143824751
4-[2-[2-[1-(4-aminophenyl)propan-2-yl]phenyl]propyl]aniline
CID 141439790
2-[(4-aminophenyl)methyl]propane-1,3-diol
CID 19593975
methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate
CID 141068756
1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene
CID 69168520
2-(2,2-dimethoxyethyl)-4-fluoroaniline
CID 55253176
4-(2-nitropropyl)aniline
CID 14004210
4-[(Z)-2-methylpent-3-enyl]aniline
CID 83928464

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethoxyethyl)aniline?
The IUPAC name of 4-(2,2-dimethoxyethyl)aniline (CID 18173527) is 4-(2,2-dimethoxyethyl)aniline.
What is the SMILES notation for 4-(2,2-dimethoxyethyl)aniline?
The canonical SMILES for 4-(2,2-dimethoxyethyl)aniline is COC(Cc1ccc(N)cc1)OC.
What is the InChIKey of 4-(2,2-dimethoxyethyl)aniline?
The InChIKey is VMTBZWCYAQYHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-12-10(13-2)7-8-3-5-9(11)6-4-8/h3-6,10H,7,11H2,1-2H3.
What are the key properties of 4-(2,2-dimethoxyethyl)aniline?
4-(2,2-dimethoxyethyl)aniline has a molecular weight of 181.23 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethoxyethyl)aniline is sourced from PubChem (CID 18173527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).