[4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate

C15H17NO3 — CID 163631570

IUPAC[4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate
SMILESCOC1=CC=C(Nc2ccc(OC(C)=O)cc2)CC1
InChIInChI=1S/C15H17NO3/c1-11(17)19-15-9-5-13(6-10-15)16-12-3-7-14(18-2)8-4-12/h3,5-7,9-10,16H,4,8H2,1-2H3
InChIKeyHWNPMWIPENNOGJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.23
Rot. Bonds4

About [4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate

[4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate (PubChem CID 163631570) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is [4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate.

Molecular Properties

Compound Name[4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate
PubChem CID163631570
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name[4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate
SMILESCOC1=CC=C(Nc2ccc(OC(C)=O)cc2)CC1
InChIInChI=1S/C15H17NO3/c1-11(17)19-15-9-5-13(6-10-15)16-12-3-7-14(18-2)8-4-12/h3,5-7,9-10,16H,4,8H2,1-2H3
InChIKeyHWNPMWIPENNOGJ-UHFFFAOYSA-N
XLogP3.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(ethylamino)phenyl] acetate
CID 15120452
[4-(cyanoamino)phenyl] acetate
CID 102425642
[4-(propylamino)phenyl] acetate
CID 82532444
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
(4-chlorophenyl) acetate
CID 13410
(4-methylphenyl) acetate;zinc
CID 159589232
[4-(methylamino)phenyl] 4-acetylcyclohexa-1,3-diene-1-carboxylate
CID 147949159
(4-benzamidophenyl) acetate
CID 34734144
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
ethane;methoxybenzene;phenyl acetate;tungsten(2+)
CID 142107588
ethane;methoxybenzene;phenyl acetate;tungsten(2+)
CID 158968313

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate?
The IUPAC name of [4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate (CID 163631570) is [4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate.
What is the SMILES notation for [4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate?
The canonical SMILES for [4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate is COC1=CC=C(Nc2ccc(OC(C)=O)cc2)CC1.
What is the InChIKey of [4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate?
The InChIKey is HWNPMWIPENNOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11(17)19-15-9-5-13(6-10-15)16-12-3-7-14(18-2)8-4-12/h3,5-7,9-10,16H,4,8H2,1-2H3.
What are the key properties of [4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate?
[4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate has a molecular weight of 259.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate is sourced from PubChem (CID 163631570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).