4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one

C18H29NO — CID 116614718

IUPAC4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one
SMILESCc1cc(C)c(CC(=O)CC(N)CC(C)(C)C)c(C)c1
InChIInChI=1S/C18H29NO/c1-12-7-13(2)17(14(3)8-12)10-16(20)9-15(19)11-18(4,5)6/h7-8,15H,9-11,19H2,1-6H3
InChIKeyAQNUWARXHJIHJS-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.88
Rot. Bonds5

About 4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one

4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one (PubChem CID 116614718) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one.

Molecular Properties

Compound Name4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one
PubChem CID116614718
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one
SMILESCc1cc(C)c(CC(=O)CC(N)CC(C)(C)C)c(C)c1
InChIInChI=1S/C18H29NO/c1-12-7-13(2)17(14(3)8-12)10-16(20)9-15(19)11-18(4,5)6/h7-8,15H,9-11,19H2,1-6H3
InChIKeyAQNUWARXHJIHJS-UHFFFAOYSA-N
XLogP3.88
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one?
The IUPAC name of 4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one (CID 116614718) is 4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one.
What is the SMILES notation for 4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one?
The canonical SMILES for 4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one is Cc1cc(C)c(CC(=O)CC(N)CC(C)(C)C)c(C)c1.
What is the InChIKey of 4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one?
The InChIKey is AQNUWARXHJIHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-12-7-13(2)17(14(3)8-12)10-16(20)9-15(19)11-18(4,5)6/h7-8,15H,9-11,19H2,1-6H3.
What are the key properties of 4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one?
4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one has a molecular weight of 275.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one is sourced from PubChem (CID 116614718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).