6-amino-1-(3,5-dimethylphenyl)heptan-2-one

C15H23NO — CID 116609997

IUPAC6-amino-1-(3,5-dimethylphenyl)heptan-2-one
SMILESCc1cc(C)cc(CC(=O)CCCC(C)N)c1
InChIInChI=1S/C15H23NO/c1-11-7-12(2)9-14(8-11)10-15(17)6-4-5-13(3)16/h7-9,13H,4-6,10,16H2,1-3H3
InChIKeyAQUQXKBLBGEEAL-UHFFFAOYSA-N
MW233.35 g/mol
LogP2.93
Rot. Bonds6

About 6-amino-1-(3,5-dimethylphenyl)heptan-2-one

6-amino-1-(3,5-dimethylphenyl)heptan-2-one (PubChem CID 116609997) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 6-amino-1-(3,5-dimethylphenyl)heptan-2-one.

Molecular Properties

Compound Name6-amino-1-(3,5-dimethylphenyl)heptan-2-one
PubChem CID116609997
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name6-amino-1-(3,5-dimethylphenyl)heptan-2-one
SMILESCc1cc(C)cc(CC(=O)CCCC(C)N)c1
InChIInChI=1S/C15H23NO/c1-11-7-12(2)9-14(8-11)10-15(17)6-4-5-13(3)16/h7-9,13H,4-6,10,16H2,1-3H3
InChIKeyAQUQXKBLBGEEAL-UHFFFAOYSA-N
XLogP2.93
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(3,5-dimethylphenyl)heptan-2-one?
The IUPAC name of 6-amino-1-(3,5-dimethylphenyl)heptan-2-one (CID 116609997) is 6-amino-1-(3,5-dimethylphenyl)heptan-2-one.
What is the SMILES notation for 6-amino-1-(3,5-dimethylphenyl)heptan-2-one?
The canonical SMILES for 6-amino-1-(3,5-dimethylphenyl)heptan-2-one is Cc1cc(C)cc(CC(=O)CCCC(C)N)c1.
What is the InChIKey of 6-amino-1-(3,5-dimethylphenyl)heptan-2-one?
The InChIKey is AQUQXKBLBGEEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-11-7-12(2)9-14(8-11)10-15(17)6-4-5-13(3)16/h7-9,13H,4-6,10,16H2,1-3H3.
What are the key properties of 6-amino-1-(3,5-dimethylphenyl)heptan-2-one?
6-amino-1-(3,5-dimethylphenyl)heptan-2-one has a molecular weight of 233.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3,5-dimethylphenyl)heptan-2-one is sourced from PubChem (CID 116609997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).