2-[2-(4-methoxy-3-methylphenyl)-1,3-dioxan-2-yl]ethanamine

C14H21NO3 — CID 82131625

IUPAC2-[2-(4-methoxy-3-methylphenyl)-1,3-dioxan-2-yl]ethanamine
SMILESCOc1ccc(C2(CCN)OCCCO2)cc1C
InChIInChI=1S/C14H21NO3/c1-11-10-12(4-5-13(11)16-2)14(6-7-15)17-8-3-9-18-14/h4-5,10H,3,6-9,15H2,1-2H3
InChIKeyGNABHSGOSHOWRM-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.94
Rot. Bonds4

About 2-[2-(4-methoxy-3-methylphenyl)-1,3-dioxan-2-yl]ethanamine

2-[2-(4-methoxy-3-methylphenyl)-1,3-dioxan-2-yl]ethanamine (PubChem CID 82131625) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[2-(4-methoxy-3-methylphenyl)-1,3-dioxan-2-yl]ethanamine.

Molecular Properties

Compound Name2-[2-(4-methoxy-3-methylphenyl)-1,3-dioxan-2-yl]ethanamine
PubChem CID82131625
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[2-(4-methoxy-3-methylphenyl)-1,3-dioxan-2-yl]ethanamine
SMILESCOc1ccc(C2(CCN)OCCCO2)cc1C
InChIInChI=1S/C14H21NO3/c1-11-10-12(4-5-13(11)16-2)14(6-7-15)17-8-3-9-18-14/h4-5,10H,3,6-9,15H2,1-2H3
InChIKeyGNABHSGOSHOWRM-UHFFFAOYSA-N
XLogP1.94
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxy-3-methylphenyl)-1,3-dioxan-2-yl]ethanamine?
The IUPAC name of 2-[2-(4-methoxy-3-methylphenyl)-1,3-dioxan-2-yl]ethanamine (CID 82131625) is 2-[2-(4-methoxy-3-methylphenyl)-1,3-dioxan-2-yl]ethanamine.
What is the SMILES notation for 2-[2-(4-methoxy-3-methylphenyl)-1,3-dioxan-2-yl]ethanamine?
The canonical SMILES for 2-[2-(4-methoxy-3-methylphenyl)-1,3-dioxan-2-yl]ethanamine is COc1ccc(C2(CCN)OCCCO2)cc1C.
What is the InChIKey of 2-[2-(4-methoxy-3-methylphenyl)-1,3-dioxan-2-yl]ethanamine?
The InChIKey is GNABHSGOSHOWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11-10-12(4-5-13(11)16-2)14(6-7-15)17-8-3-9-18-14/h4-5,10H,3,6-9,15H2,1-2H3.
What are the key properties of 2-[2-(4-methoxy-3-methylphenyl)-1,3-dioxan-2-yl]ethanamine?
2-[2-(4-methoxy-3-methylphenyl)-1,3-dioxan-2-yl]ethanamine has a molecular weight of 251.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxy-3-methylphenyl)-1,3-dioxan-2-yl]ethanamine is sourced from PubChem (CID 82131625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).