[3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate

C14H21NO2 — CID 59656979

IUPAC[3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate
SMILESCC(=O)OCc1cc(C)c(NC(C)C)c(C)c1
InChIInChI=1S/C14H21NO2/c1-9(2)15-14-10(3)6-13(7-11(14)4)8-17-12(5)16/h6-7,9,15H,8H2,1-5H3
InChIKeyJGJNMZZZYCIGNN-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.19
Rot. Bonds4

About [3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate

[3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate (PubChem CID 59656979) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is [3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate.

Molecular Properties

Compound Name[3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate
PubChem CID59656979
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name[3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate
SMILESCC(=O)OCc1cc(C)c(NC(C)C)c(C)c1
InChIInChI=1S/C14H21NO2/c1-9(2)15-14-10(3)6-13(7-11(14)4)8-17-12(5)16/h6-7,9,15H,8H2,1-5H3
InChIKeyJGJNMZZZYCIGNN-UHFFFAOYSA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl acetate
CID 59656937
[4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate
CID 59656939
[3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate
CID 59656956
[4-[[1-hydroxy-2-(methylamino)propyl]amino]-3,5-dimethylphenyl]methoxymethanethioic S-acid
CID 142164465
(4-hydrazinylphenyl)methyl acetate
CID 123892480
[2-methyl-5-(pentan-3-ylamino)phenyl]methyl acetate
CID 12940762
[4-(butan-2-ylamino)phenyl]methyl acetate;methane;molecular hydrogen
CID 153350084
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
(3,5-dichloro-4-hydroxyphenyl)methyl acetate;ethane
CID 154694821
[3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate
CID 142952721
(3-acetamido-6-iodo-2,4-dimethylphenyl)methyl acetate
CID 59731922

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate?
The IUPAC name of [3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate (CID 59656979) is [3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate.
What is the SMILES notation for [3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate?
The canonical SMILES for [3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate is CC(=O)OCc1cc(C)c(NC(C)C)c(C)c1.
What is the InChIKey of [3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate?
The InChIKey is JGJNMZZZYCIGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9(2)15-14-10(3)6-13(7-11(14)4)8-17-12(5)16/h6-7,9,15H,8H2,1-5H3.
What are the key properties of [3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate?
[3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate has a molecular weight of 235.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate is sourced from PubChem (CID 59656979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).