7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one

C16H25NO2 — CID 106681678

IUPAC7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one
SMILESCOc1cc(C)cc(C)c1C(=O)CCCCCCN
InChIInChI=1S/C16H25NO2/c1-12-10-13(2)16(15(11-12)19-3)14(18)8-6-4-5-7-9-17/h10-11H,4-9,17H2,1-3H3
InChIKeyVCAHGZSMBVMCNS-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.40
Rot. Bonds8

About 7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one

7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one (PubChem CID 106681678) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one.

Molecular Properties

Compound Name7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one
PubChem CID106681678
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one
SMILESCOc1cc(C)cc(C)c1C(=O)CCCCCCN
InChIInChI=1S/C16H25NO2/c1-12-10-13(2)16(15(11-12)19-3)14(18)8-6-4-5-7-9-17/h10-11H,4-9,17H2,1-3H3
InChIKeyVCAHGZSMBVMCNS-UHFFFAOYSA-N
XLogP3.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid
CID 98784357
4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one
CID 96659252
1-(2-methoxy-4,6-dimethylphenyl)-3-(methylamino)propan-1-one
CID 96672338
1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one
CID 106681993
1-(2-methoxy-4,6-dimethylphenyl)-3-pyridin-4-ylpropan-1-one
CID 106681967
7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one
CID 116551392
1-(2-methoxy-4,6-dimethylphenyl)-2-methylsulfanylethanone
CID 106679943
3-(aminomethyl)-1-(2-methoxy-4,6-dimethylphenyl)pentan-1-one
CID 106681794
3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one
CID 106680115
4-amino-1-(2-methoxy-3,5-dimethylphenyl)butan-1-one
CID 82341665
1-(2-methoxy-4,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 106681968
7-amino-1-(2,4-dimethylphenyl)heptan-1-one
CID 116551380

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one?
The IUPAC name of 7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one (CID 106681678) is 7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one.
What is the SMILES notation for 7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one?
The canonical SMILES for 7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one is COc1cc(C)cc(C)c1C(=O)CCCCCCN.
What is the InChIKey of 7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one?
The InChIKey is VCAHGZSMBVMCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12-10-13(2)16(15(11-12)19-3)14(18)8-6-4-5-7-9-17/h10-11H,4-9,17H2,1-3H3.
What are the key properties of 7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one?
7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one has a molecular weight of 263.38 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one is sourced from PubChem (CID 106681678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).