N-benzyl-2-(1,3-dioxol-2-yl)ethanamine

C12H15NO2 — CID 141491732

IUPACN-benzyl-2-(1,3-dioxol-2-yl)ethanamine
SMILESC1=COC(CCNCc2ccccc2)O1
InChIInChI=1S/C12H15NO2/c1-2-4-11(5-3-1)10-13-7-6-12-14-8-9-15-12/h1-5,8-9,12-13H,6-7,10H2
InChIKeyPRHKMNQACUYSFI-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.01
Rot. Bonds5

About N-benzyl-2-(1,3-dioxol-2-yl)ethanamine

N-benzyl-2-(1,3-dioxol-2-yl)ethanamine (PubChem CID 141491732) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is N-benzyl-2-(1,3-dioxol-2-yl)ethanamine.

Molecular Properties

Compound NameN-benzyl-2-(1,3-dioxol-2-yl)ethanamine
PubChem CID141491732
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC NameN-benzyl-2-(1,3-dioxol-2-yl)ethanamine
SMILESC1=COC(CCNCc2ccccc2)O1
InChIInChI=1S/C12H15NO2/c1-2-4-11(5-3-1)10-13-7-6-12-14-8-9-15-12/h1-5,8-9,12-13H,6-7,10H2
InChIKeyPRHKMNQACUYSFI-UHFFFAOYSA-N
XLogP2.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174862297
N-benzylpropan-1-amine;ethane;propane
CID 145164103
1-(1,3-dioxol-2-yl)-3-phenylpropan-2-one
CID 69276723
5-[4-(benzylamino)butylamino]pentan-1-ol
CID 22006369
N-benzyl-2-[(1R,2S)-2-methyl-1,2-dihydronaphthalen-1-yl]ethanamine
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CID 83456686

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,3-dioxol-2-yl)ethanamine?
The IUPAC name of N-benzyl-2-(1,3-dioxol-2-yl)ethanamine (CID 141491732) is N-benzyl-2-(1,3-dioxol-2-yl)ethanamine.
What is the SMILES notation for N-benzyl-2-(1,3-dioxol-2-yl)ethanamine?
The canonical SMILES for N-benzyl-2-(1,3-dioxol-2-yl)ethanamine is C1=COC(CCNCc2ccccc2)O1.
What is the InChIKey of N-benzyl-2-(1,3-dioxol-2-yl)ethanamine?
The InChIKey is PRHKMNQACUYSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-4-11(5-3-1)10-13-7-6-12-14-8-9-15-12/h1-5,8-9,12-13H,6-7,10H2.
What are the key properties of N-benzyl-2-(1,3-dioxol-2-yl)ethanamine?
N-benzyl-2-(1,3-dioxol-2-yl)ethanamine has a molecular weight of 205.26 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1,3-dioxol-2-yl)ethanamine is sourced from PubChem (CID 141491732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).