3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one

C15H23NO — CID 116573801

IUPAC3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one
SMILESCc1cc(C)cc(CC(=O)C(CN)C(C)C)c1
InChIInChI=1S/C15H23NO/c1-10(2)14(9-16)15(17)8-13-6-11(3)5-12(4)7-13/h5-7,10,14H,8-9,16H2,1-4H3
InChIKeyGRLOCLAKBVXZIR-UHFFFAOYSA-N
MW233.35 g/mol
LogP2.65
Rot. Bonds5

About 3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one

3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one (PubChem CID 116573801) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one
PubChem CID116573801
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one
SMILESCc1cc(C)cc(CC(=O)C(CN)C(C)C)c1
InChIInChI=1S/C15H23NO/c1-10(2)14(9-16)15(17)8-13-6-11(3)5-12(4)7-13/h5-7,10,14H,8-9,16H2,1-4H3
InChIKeyGRLOCLAKBVXZIR-UHFFFAOYSA-N
XLogP2.65
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one?
The IUPAC name of 3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one (CID 116573801) is 3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one?
The canonical SMILES for 3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one is Cc1cc(C)cc(CC(=O)C(CN)C(C)C)c1.
What is the InChIKey of 3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one?
The InChIKey is GRLOCLAKBVXZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-10(2)14(9-16)15(17)8-13-6-11(3)5-12(4)7-13/h5-7,10,14H,8-9,16H2,1-4H3.
What are the key properties of 3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one?
3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one has a molecular weight of 233.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one is sourced from PubChem (CID 116573801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).