4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-en-1-amine

C13H17NO2 — CID 170487615

IUPAC4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-en-1-amine
SMILESNCCC=Cc1ccccc1C1OCCO1
InChIInChI=1S/C13H17NO2/c14-8-4-3-6-11-5-1-2-7-12(11)13-15-9-10-16-13/h1-3,5-7,13H,4,8-10,14H2
InChIKeyIXUPDHSIFXNSKL-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.09
Rot. Bonds4

About 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-en-1-amine

4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-en-1-amine (PubChem CID 170487615) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-en-1-amine
PubChem CID170487615
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-en-1-amine
SMILESNCCC=Cc1ccccc1C1OCCO1
InChIInChI=1S/C13H17NO2/c14-8-4-3-6-11-5-1-2-7-12(11)13-15-9-10-16-13/h1-3,5-7,13H,4,8-10,14H2
InChIKeyIXUPDHSIFXNSKL-UHFFFAOYSA-N
XLogP2.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-en-1-amine?
The IUPAC name of 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-en-1-amine (CID 170487615) is 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-en-1-amine.
What is the SMILES notation for 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-en-1-amine?
The canonical SMILES for 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-en-1-amine is NCCC=Cc1ccccc1C1OCCO1.
What is the InChIKey of 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-en-1-amine?
The InChIKey is IXUPDHSIFXNSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c14-8-4-3-6-11-5-1-2-7-12(11)13-15-9-10-16-13/h1-3,5-7,13H,4,8-10,14H2.
What are the key properties of 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-en-1-amine?
4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-en-1-amine has a molecular weight of 219.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 170487615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).