1-(4-methylphenyl)ethanone;molecular hydrogen;prop-2-yn-1-amine

C12H17NO — CID 142174949

IUPAC1-(4-methylphenyl)ethanone;molecular hydrogen;prop-2-yn-1-amine
SMILESC#CCN.CC(=O)c1ccc(C)cc1.[H][H]
InChIInChI=1S/C9H10O.C3H5N.H2/c1-7-3-5-9(6-4-7)8(2)10;1-2-3-4;/h3-6H,1-2H3;1H,3-4H2;1H
InChIKeyUYOPJQNCBOLZDH-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.02
Rot. Bonds1

About 1-(4-methylphenyl)ethanone;molecular hydrogen;prop-2-yn-1-amine

1-(4-methylphenyl)ethanone;molecular hydrogen;prop-2-yn-1-amine (PubChem CID 142174949) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-(4-methylphenyl)ethanone;molecular hydrogen;prop-2-yn-1-amine.

Molecular Properties

Compound Name1-(4-methylphenyl)ethanone;molecular hydrogen;prop-2-yn-1-amine
PubChem CID142174949
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-(4-methylphenyl)ethanone;molecular hydrogen;prop-2-yn-1-amine
SMILESC#CCN.CC(=O)c1ccc(C)cc1.[H][H]
InChIInChI=1S/C9H10O.C3H5N.H2/c1-7-3-5-9(6-4-7)8(2)10;1-2-3-4;/h3-6H,1-2H3;1H,3-4H2;1H
InChIKeyUYOPJQNCBOLZDH-UHFFFAOYSA-N
XLogP2.02
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone
CID 143457171
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-tris(4-acetylphenyl)silylphenyl]ethanone
CID 149009059
1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]phenyl]phenoxy]phenyl]ethanone
CID 126710300
methyl-(4-methylphenyl)diazene;bis(1-(4-methylphenyl)ethanone)
CID 159441223
2-(4-acetylphenoxy)-1-(4-methylphenyl)ethanone
CID 60625443
1-(4-methylphenyl)ethanone;pentan-2-one;toluene
CID 157441299
1-(4-but-3-ynoxyphenyl)ethanone
CID 24705601
1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen
CID 144635959
1-[4-(3,5-dimethylphenyl)phenyl]ethanone
CID 11148810

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)ethanone;molecular hydrogen;prop-2-yn-1-amine?
The IUPAC name of 1-(4-methylphenyl)ethanone;molecular hydrogen;prop-2-yn-1-amine (CID 142174949) is 1-(4-methylphenyl)ethanone;molecular hydrogen;prop-2-yn-1-amine.
What is the SMILES notation for 1-(4-methylphenyl)ethanone;molecular hydrogen;prop-2-yn-1-amine?
The canonical SMILES for 1-(4-methylphenyl)ethanone;molecular hydrogen;prop-2-yn-1-amine is C#CCN.CC(=O)c1ccc(C)cc1.[H][H].
What is the InChIKey of 1-(4-methylphenyl)ethanone;molecular hydrogen;prop-2-yn-1-amine?
The InChIKey is UYOPJQNCBOLZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C3H5N.H2/c1-7-3-5-9(6-4-7)8(2)10;1-2-3-4;/h3-6H,1-2H3;1H,3-4H2;1H.
What are the key properties of 1-(4-methylphenyl)ethanone;molecular hydrogen;prop-2-yn-1-amine?
1-(4-methylphenyl)ethanone;molecular hydrogen;prop-2-yn-1-amine has a molecular weight of 191.27 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)ethanone;molecular hydrogen;prop-2-yn-1-amine is sourced from PubChem (CID 142174949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).