1-(benzylamino)-4,4-dimethylpentan-2-one

C14H21NO — CID 165464983

IUPAC1-(benzylamino)-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)CNCc1ccccc1
InChIInChI=1S/C14H21NO/c1-14(2,3)9-13(16)11-15-10-12-7-5-4-6-8-12/h4-8,15H,9-11H2,1-3H3
InChIKeyPNWLLCWEYDWHGW-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.78
Rot. Bonds5

About 1-(benzylamino)-4,4-dimethylpentan-2-one

1-(benzylamino)-4,4-dimethylpentan-2-one (PubChem CID 165464983) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-(benzylamino)-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(benzylamino)-4,4-dimethylpentan-2-one
PubChem CID165464983
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-(benzylamino)-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)CNCc1ccccc1
InChIInChI=1S/C14H21NO/c1-14(2,3)9-13(16)11-15-10-12-7-5-4-6-8-12/h4-8,15H,9-11H2,1-3H3
InChIKeyPNWLLCWEYDWHGW-UHFFFAOYSA-N
XLogP2.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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ethyl 2-(benzylamino)acetate;oxalic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-4,4-dimethylpentan-2-one?
The IUPAC name of 1-(benzylamino)-4,4-dimethylpentan-2-one (CID 165464983) is 1-(benzylamino)-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(benzylamino)-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-(benzylamino)-4,4-dimethylpentan-2-one is CC(C)(C)CC(=O)CNCc1ccccc1.
What is the InChIKey of 1-(benzylamino)-4,4-dimethylpentan-2-one?
The InChIKey is PNWLLCWEYDWHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-14(2,3)9-13(16)11-15-10-12-7-5-4-6-8-12/h4-8,15H,9-11H2,1-3H3.
What are the key properties of 1-(benzylamino)-4,4-dimethylpentan-2-one?
1-(benzylamino)-4,4-dimethylpentan-2-one has a molecular weight of 219.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-4,4-dimethylpentan-2-one is sourced from PubChem (CID 165464983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).