1-[2-amino-4-[(4-hydroxy-2-methylbutyl)amino]phenyl]ethanone

C13H20N2O2 — CID 104528980

IUPAC1-[2-amino-4-[(4-hydroxy-2-methylbutyl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCC(C)CCO)cc1N
InChIInChI=1S/C13H20N2O2/c1-9(5-6-16)8-15-11-3-4-12(10(2)17)13(14)7-11/h3-4,7,9,15-16H,5-6,8,14H2,1-2H3
InChIKeyLOZMSYBAASNPCQ-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.90
Rot. Bonds6

About 1-[2-amino-4-[(4-hydroxy-2-methylbutyl)amino]phenyl]ethanone

1-[2-amino-4-[(4-hydroxy-2-methylbutyl)amino]phenyl]ethanone (PubChem CID 104528980) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[2-amino-4-[(4-hydroxy-2-methylbutyl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-[(4-hydroxy-2-methylbutyl)amino]phenyl]ethanone
PubChem CID104528980
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-[2-amino-4-[(4-hydroxy-2-methylbutyl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCC(C)CCO)cc1N
InChIInChI=1S/C13H20N2O2/c1-9(5-6-16)8-15-11-3-4-12(10(2)17)13(14)7-11/h3-4,7,9,15-16H,5-6,8,14H2,1-2H3
InChIKeyLOZMSYBAASNPCQ-UHFFFAOYSA-N
XLogP1.90
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-4-(2-hydroxyethylamino)phenyl]ethanone
CID 104528257
1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone
CID 114092979
1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone
CID 104528251
1-[2-amino-5-(2-methylpropylamino)phenyl]ethanone
CID 104612186
1-[2-amino-4-(decylamino)phenyl]ethanone
CID 104529025
1-[2-amino-4-(3-methylbut-2-enylamino)phenyl]ethanone
CID 106182629
1-[2-amino-4-[(4-ethylphenyl)methylamino]phenyl]ethanone
CID 106899320
ethyl 2-(4-acetyl-3-aminoanilino)acetate
CID 104528454
2-amino-4-bromo-N-(4-hydroxy-2-methylbutyl)benzamide
CID 79723461
1-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]ethanone
CID 104528246
1-[2-amino-4-(3,5-dimethylanilino)phenyl]ethanone
CID 104528323
1-[2-amino-5-(3-methylbutylamino)phenyl]ethanone
CID 104612208

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-[(4-hydroxy-2-methylbutyl)amino]phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-[(4-hydroxy-2-methylbutyl)amino]phenyl]ethanone (CID 104528980) is 1-[2-amino-4-[(4-hydroxy-2-methylbutyl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-[(4-hydroxy-2-methylbutyl)amino]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-[(4-hydroxy-2-methylbutyl)amino]phenyl]ethanone is CC(=O)c1ccc(NCC(C)CCO)cc1N.
What is the InChIKey of 1-[2-amino-4-[(4-hydroxy-2-methylbutyl)amino]phenyl]ethanone?
The InChIKey is LOZMSYBAASNPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(5-6-16)8-15-11-3-4-12(10(2)17)13(14)7-11/h3-4,7,9,15-16H,5-6,8,14H2,1-2H3.
What are the key properties of 1-[2-amino-4-[(4-hydroxy-2-methylbutyl)amino]phenyl]ethanone?
1-[2-amino-4-[(4-hydroxy-2-methylbutyl)amino]phenyl]ethanone has a molecular weight of 236.31 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-[(4-hydroxy-2-methylbutyl)amino]phenyl]ethanone is sourced from PubChem (CID 104528980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).