1-(3-aminophenyl)-2,2-dimethylpentan-1-one

C13H19NO — CID 151174957

IUPAC1-(3-aminophenyl)-2,2-dimethylpentan-1-one
SMILESCCCC(C)(C)C(=O)c1cccc(N)c1
InChIInChI=1S/C13H19NO/c1-4-8-13(2,3)12(15)10-6-5-7-11(14)9-10/h5-7,9H,4,8,14H2,1-3H3
InChIKeyNDBOQTVHMRJVMM-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.28
Rot. Bonds4

About 1-(3-aminophenyl)-2,2-dimethylpentan-1-one

1-(3-aminophenyl)-2,2-dimethylpentan-1-one (PubChem CID 151174957) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-(3-aminophenyl)-2,2-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-2,2-dimethylpentan-1-one
PubChem CID151174957
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-(3-aminophenyl)-2,2-dimethylpentan-1-one
SMILESCCCC(C)(C)C(=O)c1cccc(N)c1
InChIInChI=1S/C13H19NO/c1-4-8-13(2,3)12(15)10-6-5-7-11(14)9-10/h5-7,9H,4,8,14H2,1-3H3
InChIKeyNDBOQTVHMRJVMM-UHFFFAOYSA-N
XLogP3.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(hydroxymethyl)phenyl]-2,2-dimethylpentan-1-one
CID 118136749
3-amino-N-(2-methylpentan-2-yl)benzamide;hydrochloride
CID 119763292
3-aminobenzoic acid;ethoxyethane
CID 70021717
(3-aminobenzoyl)azanium
CID 142343873
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
1-(3-aminophenyl)propan-1-one;propane
CID 145257024
1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one
CID 102549750
3-aminobenzoic acid;azane
CID 159954068
3-aminobenzoic acid;hex-2-yne
CID 70506207
2,2-dimethyl-1,3-diphenylpropan-1-one
CID 12892486
3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427957
3-amino-N-(2,2-dimethylbutyl)benzamide
CID 103459945

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-2,2-dimethylpentan-1-one?
The IUPAC name of 1-(3-aminophenyl)-2,2-dimethylpentan-1-one (CID 151174957) is 1-(3-aminophenyl)-2,2-dimethylpentan-1-one.
What is the SMILES notation for 1-(3-aminophenyl)-2,2-dimethylpentan-1-one?
The canonical SMILES for 1-(3-aminophenyl)-2,2-dimethylpentan-1-one is CCCC(C)(C)C(=O)c1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-2,2-dimethylpentan-1-one?
The InChIKey is NDBOQTVHMRJVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-4-8-13(2,3)12(15)10-6-5-7-11(14)9-10/h5-7,9H,4,8,14H2,1-3H3.
What are the key properties of 1-(3-aminophenyl)-2,2-dimethylpentan-1-one?
1-(3-aminophenyl)-2,2-dimethylpentan-1-one has a molecular weight of 205.30 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-2,2-dimethylpentan-1-one is sourced from PubChem (CID 151174957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).