7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one

C16H25NO — CID 116551392

IUPAC7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one
SMILESCc1cc(C)c(C(=O)CCCCCCN)cc1C
InChIInChI=1S/C16H25NO/c1-12-10-14(3)15(11-13(12)2)16(18)8-6-4-5-7-9-17/h10-11H,4-9,17H2,1-3H3
InChIKeyZQQMXMPCXOUCSJ-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.70
Rot. Bonds7

About 7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one

7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one (PubChem CID 116551392) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one.

Molecular Properties

Compound Name7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one
PubChem CID116551392
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one
SMILESCc1cc(C)c(C(=O)CCCCCCN)cc1C
InChIInChI=1S/C16H25NO/c1-12-10-14(3)15(11-13(12)2)16(18)8-6-4-5-7-9-17/h10-11H,4-9,17H2,1-3H3
InChIKeyZQQMXMPCXOUCSJ-UHFFFAOYSA-N
XLogP3.70
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(2,4,5-trimethylphenyl)propan-1-one
CID 82281454
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
7-amino-1-(2,4-dimethylphenyl)heptan-1-one
CID 116551380
5-oxo-5-(2,4,5-trimethylphenyl)pentanoic acid
CID 24727183
7-amino-1-(3,4-dimethylphenyl)heptan-1-one
CID 116551492
1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one
CID 107514831
7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one
CID 106681678
3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 116830773
7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one
CID 107561224
4-amino-1-(3,4-dimethylphenyl)butan-1-one
CID 55267484
3-amino-1-(4-fluoro-5-hydroxy-2-methylphenyl)propan-1-one
CID 84774234

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one?
The IUPAC name of 7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one (CID 116551392) is 7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one.
What is the SMILES notation for 7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one?
The canonical SMILES for 7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one is Cc1cc(C)c(C(=O)CCCCCCN)cc1C.
What is the InChIKey of 7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one?
The InChIKey is ZQQMXMPCXOUCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-12-10-14(3)15(11-13(12)2)16(18)8-6-4-5-7-9-17/h10-11H,4-9,17H2,1-3H3.
What are the key properties of 7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one?
7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one has a molecular weight of 247.38 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one is sourced from PubChem (CID 116551392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).