3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline

C12H17NO3 — CID 58154795

IUPAC3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline
SMILESCC1(C)OCC(COc2cccc(N)c2)O1
InChIInChI=1S/C12H17NO3/c1-12(2)15-8-11(16-12)7-14-10-5-3-4-9(13)6-10/h3-6,11H,7-8,13H2,1-2H3
InChIKeyPUDOJDLATQIMAC-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.80
Rot. Bonds3

About 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline

3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline (PubChem CID 58154795) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline.

Molecular Properties

Compound Name3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline
PubChem CID58154795
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline
SMILESCC1(C)OCC(COc2cccc(N)c2)O1
InChIInChI=1S/C12H17NO3/c1-12(2)15-8-11(16-12)7-14-10-5-3-4-9(13)6-10/h3-6,11H,7-8,13H2,1-2H3
InChIKeyPUDOJDLATQIMAC-UHFFFAOYSA-N
XLogP1.80
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline
CID 58278984
3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline
CID 58552948
2,2-dimethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolane
CID 78066178
(4S)-2,2-dimethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolane
CID 57225291
5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyridin-2-amine
CID 121350448
2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane
CID 66834871
5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-amine;ethane
CID 145084626
(4S)-2,2-dimethyl-4-[[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolane
CID 70932710
4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine
CID 178075892
(1S)-2-amino-1-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylphenyl]ethanol
CID 122455224
4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-2-methylbenzenecarboximidamide
CID 87478601
(4S)-2,2-dimethyl-4-[(2-methylphenoxy)methyl]-1,3-dioxolane
CID 71365815

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline?
The IUPAC name of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline (CID 58154795) is 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline.
What is the SMILES notation for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline?
The canonical SMILES for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline is CC1(C)OCC(COc2cccc(N)c2)O1.
What is the InChIKey of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline?
The InChIKey is PUDOJDLATQIMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2)15-8-11(16-12)7-14-10-5-3-4-9(13)6-10/h3-6,11H,7-8,13H2,1-2H3.
What are the key properties of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline?
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline has a molecular weight of 223.27 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]aniline is sourced from PubChem (CID 58154795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).