[[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate

C12H16N2O3 — CID 123815247

IUPAC[[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate
SMILESCC(=O)ON=C(N)c1ccc(OC(C)C)cc1
InChIInChI=1S/C12H16N2O3/c1-8(2)16-11-6-4-10(5-7-11)12(13)14-17-9(3)15/h4-8H,1-3H3,(H2,13,14)
InChIKeyBHYZUPIFQUFEPO-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.66
Rot. Bonds4

About [[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate

[[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate (PubChem CID 123815247) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is [[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate.

Molecular Properties

Compound Name[[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate
PubChem CID123815247
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name[[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate
SMILESCC(=O)ON=C(N)c1ccc(OC(C)C)cc1
InChIInChI=1S/C12H16N2O3/c1-8(2)16-11-6-4-10(5-7-11)12(13)14-17-9(3)15/h4-8H,1-3H3,(H2,13,14)
InChIKeyBHYZUPIFQUFEPO-UHFFFAOYSA-N
XLogP1.66
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane
CID 144516272
[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate
CID 85065630
2-oxo-2-(4-propan-2-yloxyphenyl)acetamide
CID 116924444
[(E)-[amino-(4-methoxyphenyl)methylidene]amino] (2S)-2-(4-bromophenoxy)propanoate
CID 6343633
(4-propan-2-yloxybenzoyl)chloranium
CID 143172095
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate
CID 2960848
[N'-(4-propan-2-yloxyphenyl)carbamimidoyl]urea
CID 136937293
fluoro 4-propan-2-yloxybenzoate
CID 174701102
2-bromo-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 22111343
3-amino-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 81463114
[[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
CID 2952205
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
CID 2952954

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate?
The IUPAC name of [[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate (CID 123815247) is [[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate.
What is the SMILES notation for [[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate?
The canonical SMILES for [[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate is CC(=O)ON=C(N)c1ccc(OC(C)C)cc1.
What is the InChIKey of [[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate?
The InChIKey is BHYZUPIFQUFEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(2)16-11-6-4-10(5-7-11)12(13)14-17-9(3)15/h4-8H,1-3H3,(H2,13,14).
What are the key properties of [[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate?
[[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate has a molecular weight of 236.27 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate is sourced from PubChem (CID 123815247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).