3-[1-(4-hydroxyphenyl)propan-2-ylamino]-4-methylcyclobut-3-ene-1,2-dione

C14H15NO3 — CID 143748239

IUPAC3-[1-(4-hydroxyphenyl)propan-2-ylamino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCc1c(NC(C)Cc2ccc(O)cc2)c(=O)c1=O
InChIInChI=1S/C14H15NO3/c1-8(7-10-3-5-11(16)6-4-10)15-12-9(2)13(17)14(12)18/h3-6,8,15-16H,7H2,1-2H3
InChIKeyFBCCGNAQAGYMTI-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.34
Rot. Bonds4

About 3-[1-(4-hydroxyphenyl)propan-2-ylamino]-4-methylcyclobut-3-ene-1,2-dione

3-[1-(4-hydroxyphenyl)propan-2-ylamino]-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 143748239) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[1-(4-hydroxyphenyl)propan-2-ylamino]-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[1-(4-hydroxyphenyl)propan-2-ylamino]-4-methylcyclobut-3-ene-1,2-dione
PubChem CID143748239
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-[1-(4-hydroxyphenyl)propan-2-ylamino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCc1c(NC(C)Cc2ccc(O)cc2)c(=O)c1=O
InChIInChI=1S/C14H15NO3/c1-8(7-10-3-5-11(16)6-4-10)15-12-9(2)13(17)14(12)18/h3-6,8,15-16H,7H2,1-2H3
InChIKeyFBCCGNAQAGYMTI-UHFFFAOYSA-N
XLogP1.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-hydroxyphenyl)propan-2-yl]carbamic acid
CID 124508416
4-[2-(4-hydroxyanilino)propyl]phenol
CID 113322859
4-[(2S)-2-hydrazinylpropyl]phenol
CID 97429943
4-[2-(2,4,6-tribromoanilino)propyl]phenol
CID 115494008
4-[2-(5-fluoro-2-methylanilino)propyl]phenol
CID 115493921
4-[2-(3-methoxy-2,4-dimethylanilino)propyl]phenol
CID 115494162
bis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid
CID 76968318
4-[2-(3-propan-2-ylanilino)propyl]phenol
CID 115493965
4-[2-[4-(2-hydroxyethyl)anilino]propyl]phenol
CID 115494265
4-[2-(4-fluoro-3-methylanilino)propyl]phenol
CID 115494328
4-[2-[(4-methylphenyl)methylamino]propyl]phenol
CID 78943624
ethane;N-[1-(4-hydroxyphenyl)propan-2-yl]propanamide
CID 143996671

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-hydroxyphenyl)propan-2-ylamino]-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[1-(4-hydroxyphenyl)propan-2-ylamino]-4-methylcyclobut-3-ene-1,2-dione (CID 143748239) is 3-[1-(4-hydroxyphenyl)propan-2-ylamino]-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[1-(4-hydroxyphenyl)propan-2-ylamino]-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[1-(4-hydroxyphenyl)propan-2-ylamino]-4-methylcyclobut-3-ene-1,2-dione is Cc1c(NC(C)Cc2ccc(O)cc2)c(=O)c1=O.
What is the InChIKey of 3-[1-(4-hydroxyphenyl)propan-2-ylamino]-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is FBCCGNAQAGYMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-8(7-10-3-5-11(16)6-4-10)15-12-9(2)13(17)14(12)18/h3-6,8,15-16H,7H2,1-2H3.
What are the key properties of 3-[1-(4-hydroxyphenyl)propan-2-ylamino]-4-methylcyclobut-3-ene-1,2-dione?
3-[1-(4-hydroxyphenyl)propan-2-ylamino]-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 245.28 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-hydroxyphenyl)propan-2-ylamino]-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 143748239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).