[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate

C18H21NO2 — CID 70808950

IUPAC[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(-c2ccc(CN(C)C)cc2)cc1
InChIInChI=1S/C18H21NO2/c1-14(20)21-13-16-6-10-18(11-7-16)17-8-4-15(5-9-17)12-19(2)3/h4-11H,12-13H2,1-3H3
InChIKeyATBVMLRZXBHLCX-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.48
Rot. Bonds5

About [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate

[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate (PubChem CID 70808950) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate
PubChem CID70808950
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(-c2ccc(CN(C)C)cc2)cc1
InChIInChI=1S/C18H21NO2/c1-14(20)21-13-16-6-10-18(11-7-16)17-8-4-15(5-9-17)12-19(2)3/h4-11H,12-13H2,1-3H3
InChIKeyATBVMLRZXBHLCX-UHFFFAOYSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate?
The IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate (CID 70808950) is [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate.
What is the SMILES notation for [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate?
The canonical SMILES for [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate is CC(=O)OCc1ccc(-c2ccc(CN(C)C)cc2)cc1.
What is the InChIKey of [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate?
The InChIKey is ATBVMLRZXBHLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-14(20)21-13-16-6-10-18(11-7-16)17-8-4-15(5-9-17)12-19(2)3/h4-11H,12-13H2,1-3H3.
What are the key properties of [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate?
[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate has a molecular weight of 283.37 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate is sourced from PubChem (CID 70808950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).