[3-[1-[(4-methoxy-3-methylphenyl)methylamino]ethyl]phenyl] acetate

C19H23NO3 — CID 22011044

IUPAC[3-[1-[(4-methoxy-3-methylphenyl)methylamino]ethyl]phenyl] acetate
SMILESCOc1ccc(CNC(C)c2cccc(OC(C)=O)c2)cc1C
InChIInChI=1S/C19H23NO3/c1-13-10-16(8-9-19(13)22-4)12-20-14(2)17-6-5-7-18(11-17)23-15(3)21/h5-11,14,20H,12H2,1-4H3
InChIKeyDIDAESCWHQXICK-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.78
Rot. Bonds6

About [3-[1-[(4-methoxy-3-methylphenyl)methylamino]ethyl]phenyl] acetate

[3-[1-[(4-methoxy-3-methylphenyl)methylamino]ethyl]phenyl] acetate (PubChem CID 22011044) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is [3-[1-[(4-methoxy-3-methylphenyl)methylamino]ethyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[1-[(4-methoxy-3-methylphenyl)methylamino]ethyl]phenyl] acetate
PubChem CID22011044
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name[3-[1-[(4-methoxy-3-methylphenyl)methylamino]ethyl]phenyl] acetate
SMILESCOc1ccc(CNC(C)c2cccc(OC(C)=O)c2)cc1C
InChIInChI=1S/C19H23NO3/c1-13-10-16(8-9-19(13)22-4)12-20-14(2)17-6-5-7-18(11-17)23-15(3)21/h5-11,14,20H,12H2,1-4H3
InChIKeyDIDAESCWHQXICK-UHFFFAOYSA-N
XLogP3.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
CID 119126832
1-(3-fluorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
CID 43233112
2-methoxy-5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81354169
(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81354628
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 81354482
2-methoxy-4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 81364019
methyl 5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylate
CID 81354745
2-[(4-methoxy-3-methylphenyl)methylamino]-N,N-dimethylpropanamide
CID 43778166
(1R)-N-[(3,4-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376127
(1R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376275
2-[(4-methoxy-3-methylphenyl)methylamino]propan-1-ol
CID 43776404
5-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenol
CID 28682658

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(4-methoxy-3-methylphenyl)methylamino]ethyl]phenyl] acetate?
The IUPAC name of [3-[1-[(4-methoxy-3-methylphenyl)methylamino]ethyl]phenyl] acetate (CID 22011044) is [3-[1-[(4-methoxy-3-methylphenyl)methylamino]ethyl]phenyl] acetate.
What is the SMILES notation for [3-[1-[(4-methoxy-3-methylphenyl)methylamino]ethyl]phenyl] acetate?
The canonical SMILES for [3-[1-[(4-methoxy-3-methylphenyl)methylamino]ethyl]phenyl] acetate is COc1ccc(CNC(C)c2cccc(OC(C)=O)c2)cc1C.
What is the InChIKey of [3-[1-[(4-methoxy-3-methylphenyl)methylamino]ethyl]phenyl] acetate?
The InChIKey is DIDAESCWHQXICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-13-10-16(8-9-19(13)22-4)12-20-14(2)17-6-5-7-18(11-17)23-15(3)21/h5-11,14,20H,12H2,1-4H3.
What are the key properties of [3-[1-[(4-methoxy-3-methylphenyl)methylamino]ethyl]phenyl] acetate?
[3-[1-[(4-methoxy-3-methylphenyl)methylamino]ethyl]phenyl] acetate has a molecular weight of 313.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(4-methoxy-3-methylphenyl)methylamino]ethyl]phenyl] acetate is sourced from PubChem (CID 22011044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).