4-amino-1-(3,4-dimethylphenyl)heptan-2-one

C15H23NO — CID 116607937

IUPAC4-amino-1-(3,4-dimethylphenyl)heptan-2-one
SMILESCCCC(N)CC(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C15H23NO/c1-4-5-14(16)10-15(17)9-13-7-6-11(2)12(3)8-13/h6-8,14H,4-5,9-10,16H2,1-3H3
InChIKeyTXCWGCMTINMAIZ-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.93
Rot. Bonds6

About 4-amino-1-(3,4-dimethylphenyl)heptan-2-one

4-amino-1-(3,4-dimethylphenyl)heptan-2-one (PubChem CID 116607937) has the molecular formula C15H23NO and a molecular weight of 233.36 g/mol. Its IUPAC name is 4-amino-1-(3,4-dimethylphenyl)heptan-2-one.

Molecular Properties

Compound Name4-amino-1-(3,4-dimethylphenyl)heptan-2-one
PubChem CID116607937
Molecular FormulaC15H23NO
Molecular Weight233.36 g/mol
Exact Mass233.18
IUPAC Name4-amino-1-(3,4-dimethylphenyl)heptan-2-one
SMILESCCCC(N)CC(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C15H23NO/c1-4-5-14(16)10-15(17)9-13-7-6-11(2)12(3)8-13/h6-8,14H,4-5,9-10,16H2,1-3H3
InChIKeyTXCWGCMTINMAIZ-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 ≤ 500233.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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9-Amino-7,8,9,11-tetrahydrocyclohepta[a]naphthalen-10-one;hydrochloride
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9-Amino-7,9,10,11-tetrahydrocyclohepta[a]naphthalen-8-one;hydrochloride
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7-Amino-1-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
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CID 71453803

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3,4-dimethylphenyl)heptan-2-one?
The IUPAC name of 4-amino-1-(3,4-dimethylphenyl)heptan-2-one (CID 116607937) is 4-amino-1-(3,4-dimethylphenyl)heptan-2-one.
What is the SMILES notation for 4-amino-1-(3,4-dimethylphenyl)heptan-2-one?
The canonical SMILES for 4-amino-1-(3,4-dimethylphenyl)heptan-2-one is CCCC(N)CC(=O)Cc1ccc(C)c(C)c1.
What is the InChIKey of 4-amino-1-(3,4-dimethylphenyl)heptan-2-one?
The InChIKey is TXCWGCMTINMAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-4-5-14(16)10-15(17)9-13-7-6-11(2)12(3)8-13/h6-8,14H,4-5,9-10,16H2,1-3H3.
What are the key properties of 4-amino-1-(3,4-dimethylphenyl)heptan-2-one?
4-amino-1-(3,4-dimethylphenyl)heptan-2-one has a molecular weight of 233.36 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 4-amino-1-(3,4-dimethylphenyl)heptan-2-one is sourced from PubChem (CID 116607937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).