2-[(4-methylphenyl)methyl]-1,3-dioxan-5-amine

C12H17NO2 — CID 175746889

IUPAC2-[(4-methylphenyl)methyl]-1,3-dioxan-5-amine
SMILESCc1ccc(CC2OCC(N)CO2)cc1
InChIInChI=1S/C12H17NO2/c1-9-2-4-10(5-3-9)6-12-14-7-11(13)8-15-12/h2-5,11-12H,6-8,13H2,1H3
InChIKeyWUFDRUUYWYTHFV-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.24
Rot. Bonds2

About 2-[(4-methylphenyl)methyl]-1,3-dioxan-5-amine

2-[(4-methylphenyl)methyl]-1,3-dioxan-5-amine (PubChem CID 175746889) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1,3-dioxan-5-amine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1,3-dioxan-5-amine
PubChem CID175746889
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-[(4-methylphenyl)methyl]-1,3-dioxan-5-amine
SMILESCc1ccc(CC2OCC(N)CO2)cc1
InChIInChI=1S/C12H17NO2/c1-9-2-4-10(5-3-9)6-12-14-7-11(13)8-15-12/h2-5,11-12H,6-8,13H2,1H3
InChIKeyWUFDRUUYWYTHFV-UHFFFAOYSA-N
XLogP1.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclopropylmethyl)-4-methylbenzene
CID 3282669
2-[2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid
CID 117169666
2-methyl-5-[(4-methylphenyl)methyl]oxane
CID 123844175
1-methyl-3-[(4-methylphenyl)methyl]piperidin-4-amine
CID 82393171
1-(cyclohexylmethyl)-4-methylbenzene
CID 11008690
5-methyl-2-[4-[(4-methylphenyl)methyl]cyclohexyl]-1,3-dioxane
CID 54361723
5-ethenyl-2-[(4-ethylphenyl)methyl]-1,3-dioxane
CID 59498898
5-[(4-methylphenyl)methyl]cycloheptene
CID 142080732
2-[4-[(4-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine
CID 115062125
6-[(4-methylphenyl)methyl]-2-azaspiro[3.3]heptane
CID 175711466
2-[(4-methylphenyl)methyl]-1,3-oxazolidine;hydrochloride
CID 117225781
2-[1-(4-methylphenyl)propan-2-yl]oxirane
CID 20675805

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1,3-dioxan-5-amine?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1,3-dioxan-5-amine (CID 175746889) is 2-[(4-methylphenyl)methyl]-1,3-dioxan-5-amine.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1,3-dioxan-5-amine?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1,3-dioxan-5-amine is Cc1ccc(CC2OCC(N)CO2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1,3-dioxan-5-amine?
The InChIKey is WUFDRUUYWYTHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9-2-4-10(5-3-9)6-12-14-7-11(13)8-15-12/h2-5,11-12H,6-8,13H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-1,3-dioxan-5-amine?
2-[(4-methylphenyl)methyl]-1,3-dioxan-5-amine has a molecular weight of 207.27 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1,3-dioxan-5-amine is sourced from PubChem (CID 175746889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).