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

C12H17NO3 — CID 58278984

IUPAC3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline
SMILESCC1(C)OC[C@H](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/t11-/m0/s1
InChIKeyPUDOJDLATQIMAC-NSHDSACASA-N
MW223.27 g/mol
LogP1.80
Rot. Bonds3

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

3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline (PubChem CID 58278984) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline.

Molecular Properties

Compound Name3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline
PubChem CID58278984
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline
SMILESCC1(C)OC[C@H](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/t11-/m0/s1
InChIKeyPUDOJDLATQIMAC-NSHDSACASA-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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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline?
The IUPAC name of 3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline (CID 58278984) is 3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline.
What is the SMILES notation for 3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline?
The canonical SMILES for 3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline is CC1(C)OC[C@H](COc2cccc(N)c2)O1.
What is the InChIKey of 3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline?
The InChIKey is PUDOJDLATQIMAC-NSHDSACASA-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/t11-/m0/s1.
What are the key properties of 3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline?
3-[[(4S)-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-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]aniline is sourced from PubChem (CID 58278984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).