1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one

C14H19NO2 — CID 116550972

IUPAC1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
SMILESCc1ccc(C(=O)CCC2CCCO2)cc1N
InChIInChI=1S/C14H19NO2/c1-10-4-5-11(9-13(10)15)14(16)7-6-12-3-2-8-17-12/h4-5,9,12H,2-3,6-8,15H2,1H3
InChIKeyXMGMAGLXMNNOEN-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.72
Rot. Bonds4

About 1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one

1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one (PubChem CID 116550972) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
PubChem CID116550972
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
SMILESCc1ccc(C(=O)CCC2CCCO2)cc1N
InChIInChI=1S/C14H19NO2/c1-10-4-5-11(9-13(10)15)14(16)7-6-12-3-2-8-17-12/h4-5,9,12H,2-3,6-8,15H2,1H3
InChIKeyXMGMAGLXMNNOEN-UHFFFAOYSA-N
XLogP2.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methyl-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 54915859
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65167153
1-(3,4-dichlorophenyl)-3-(oxolan-2-yl)propan-1-one
CID 65155022
3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one
CID 114975824
1-(3-chloro-4-methylphenyl)-4-(oxolan-2-yl)butan-1-one
CID 114976767
1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-2-yl)propan-1-one
CID 63953931
1-(3-amino-4-methylphenyl)-4-cyclohexylbutan-1-one
CID 10491537
1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976963
oxan-2-ylmethyl 3-amino-4-methylbenzoate
CID 60730857
1-(2,3-difluoro-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 107515192
1-(3-aminonaphthalen-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 116560398
1-(4-butan-2-ylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65154915

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one?
The IUPAC name of 1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one (CID 116550972) is 1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one.
What is the SMILES notation for 1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one?
The canonical SMILES for 1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one is Cc1ccc(C(=O)CCC2CCCO2)cc1N.
What is the InChIKey of 1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one?
The InChIKey is XMGMAGLXMNNOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-4-5-11(9-13(10)15)14(16)7-6-12-3-2-8-17-12/h4-5,9,12H,2-3,6-8,15H2,1H3.
What are the key properties of 1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one?
1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one has a molecular weight of 233.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one is sourced from PubChem (CID 116550972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).