N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine

C13H17NO2 — CID 10976959

IUPACN-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
SMILESCC1(C)OC[C@H](/C=N/Cc2ccccc2)O1
InChIInChI=1S/C13H17NO2/c1-13(2)15-10-12(16-13)9-14-8-11-6-4-3-5-7-11/h3-7,9,12H,8,10H2,1-2H3/b14-9+/t12-/m0/s1
InChIKeyLQDPZICDFDXHQJ-IGVUGNCQSA-N
MW219.28 g/mol
LogP2.41
Rot. Bonds3

About N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine

N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine (PubChem CID 10976959) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine.

Molecular Properties

Compound NameN-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
PubChem CID10976959
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC NameN-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
SMILESCC1(C)OC[C@H](/C=N/Cc2ccccc2)O1
InChIInChI=1S/C13H17NO2/c1-13(2)15-10-12(16-13)9-14-8-11-6-4-3-5-7-11/h3-7,9,12H,8,10H2,1-2H3/b14-9+/t12-/m0/s1
InChIKeyLQDPZICDFDXHQJ-IGVUGNCQSA-N
XLogP2.41
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine?
The IUPAC name of N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine (CID 10976959) is N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine.
What is the SMILES notation for N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine?
The canonical SMILES for N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine is CC1(C)OC[C@H](/C=N/Cc2ccccc2)O1.
What is the InChIKey of N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine?
The InChIKey is LQDPZICDFDXHQJ-IGVUGNCQSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2)15-10-12(16-13)9-14-8-11-6-4-3-5-7-11/h3-7,9,12H,8,10H2,1-2H3/b14-9+/t12-/m0/s1.
What are the key properties of N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine?
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine has a molecular weight of 219.28 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine is sourced from PubChem (CID 10976959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).