[4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate

C20H25NO3 — CID 67067621

IUPAC[4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(OC(CCN(C)C)c2ccccc2)c(C)c1
InChIInChI=1S/C20H25NO3/c1-15-14-18(23-16(2)22)10-11-19(15)24-20(12-13-21(3)4)17-8-6-5-7-9-17/h5-11,14,20H,12-13H2,1-4H3
InChIKeyVZXSJCNWOFGLSH-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.99
Rot. Bonds7

About [4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate

[4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate (PubChem CID 67067621) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is [4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate
PubChem CID67067621
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name[4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(OC(CCN(C)C)c2ccccc2)c(C)c1
InChIInChI=1S/C20H25NO3/c1-15-14-18(23-16(2)22)10-11-19(15)24-20(12-13-21(3)4)17-8-6-5-7-9-17/h5-11,14,20H,12-13H2,1-4H3
InChIKeyVZXSJCNWOFGLSH-UHFFFAOYSA-N
XLogP3.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]acetamide
CID 124636638
2-(4-acetyloxy-2-methylphenoxy)propanoic acid
CID 170549700
N,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid
CID 12807425
2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone
CID 121407741
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
N,N-dimethyl-5-(4-methylphenoxy)-5-phenylpentan-1-amine
CID 118530454
N,N-dimethyl-3-phenyl-3-(2-phenylmethoxyphenoxy)propan-1-amine
CID 3061511
sodium (3R)-N-benzyl-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
CID 15980199
potassium (3R)-N-benzyl-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
CID 15980198
N-methyl-3-(2-methylphenoxy)-3-phenyl-N-(3-phenylprop-1-en-2-yl)propan-1-amine
CID 143896627
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
N-dimethoxyphosphoryl-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
CID 58600354

Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate?
The IUPAC name of [4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate (CID 67067621) is [4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate.
What is the SMILES notation for [4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate?
The canonical SMILES for [4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate is CC(=O)Oc1ccc(OC(CCN(C)C)c2ccccc2)c(C)c1.
What is the InChIKey of [4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate?
The InChIKey is VZXSJCNWOFGLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-15-14-18(23-16(2)22)10-11-19(15)24-20(12-13-21(3)4)17-8-6-5-7-9-17/h5-11,14,20H,12-13H2,1-4H3.
What are the key properties of [4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate?
[4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate has a molecular weight of 327.42 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate is sourced from PubChem (CID 67067621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).