7-amino-1-(3,4-dimethylphenyl)heptan-1-one

C15H23NO — CID 116551492

IUPAC7-amino-1-(3,4-dimethylphenyl)heptan-1-one
SMILESCc1ccc(C(=O)CCCCCCN)cc1C
InChIInChI=1S/C15H23NO/c1-12-8-9-14(11-13(12)2)15(17)7-5-3-4-6-10-16/h8-9,11H,3-7,10,16H2,1-2H3
InChIKeyGBFWMEZLLREOTO-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.40
Rot. Bonds7

About 7-amino-1-(3,4-dimethylphenyl)heptan-1-one

7-amino-1-(3,4-dimethylphenyl)heptan-1-one (PubChem CID 116551492) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 7-amino-1-(3,4-dimethylphenyl)heptan-1-one.

Molecular Properties

Compound Name7-amino-1-(3,4-dimethylphenyl)heptan-1-one
PubChem CID116551492
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name7-amino-1-(3,4-dimethylphenyl)heptan-1-one
SMILESCc1ccc(C(=O)CCCCCCN)cc1C
InChIInChI=1S/C15H23NO/c1-12-8-9-14(11-13(12)2)15(17)7-5-3-4-6-10-16/h8-9,11H,3-7,10,16H2,1-2H3
InChIKeyGBFWMEZLLREOTO-UHFFFAOYSA-N
XLogP3.40
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.40
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

4-amino-1-(3,4-dimethylphenyl)butan-1-one
CID 55267484
7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one
CID 107561224
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one
CID 116551392
6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one
CID 116549979
6-amino-1-(3,4-dimethylphenyl)-4-methylhexan-1-one
CID 116581624
N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108796690
5-(3,4-dimethylphenyl)-5-oxopentanenitrile
CID 82076500
7-amino-1-(2,4-dimethylphenyl)heptan-1-one
CID 116551380
5-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 116571948
6-amino-1-(2-methylquinolin-6-yl)hexan-1-one
CID 116549997

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(3,4-dimethylphenyl)heptan-1-one?
The IUPAC name of 7-amino-1-(3,4-dimethylphenyl)heptan-1-one (CID 116551492) is 7-amino-1-(3,4-dimethylphenyl)heptan-1-one.
What is the SMILES notation for 7-amino-1-(3,4-dimethylphenyl)heptan-1-one?
The canonical SMILES for 7-amino-1-(3,4-dimethylphenyl)heptan-1-one is Cc1ccc(C(=O)CCCCCCN)cc1C.
What is the InChIKey of 7-amino-1-(3,4-dimethylphenyl)heptan-1-one?
The InChIKey is GBFWMEZLLREOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-12-8-9-14(11-13(12)2)15(17)7-5-3-4-6-10-16/h8-9,11H,3-7,10,16H2,1-2H3.
What are the key properties of 7-amino-1-(3,4-dimethylphenyl)heptan-1-one?
7-amino-1-(3,4-dimethylphenyl)heptan-1-one has a molecular weight of 233.35 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(3,4-dimethylphenyl)heptan-1-one is sourced from PubChem (CID 116551492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).