3-(4-aminophenyl)-1-cyclopropylbutan-2-one

C13H17NO — CID 21294076

IUPAC3-(4-aminophenyl)-1-cyclopropylbutan-2-one
SMILESCC(C(=O)CC1CC1)c1ccc(N)cc1
InChIInChI=1S/C13H17NO/c1-9(13(15)8-10-2-3-10)11-4-6-12(14)7-5-11/h4-7,9-10H,2-3,8,14H2,1H3
InChIKeyQHSNETMIZLJMIX-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.74
Rot. Bonds4

About 3-(4-aminophenyl)-1-cyclopropylbutan-2-one

3-(4-aminophenyl)-1-cyclopropylbutan-2-one (PubChem CID 21294076) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-cyclopropylbutan-2-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-cyclopropylbutan-2-one
PubChem CID21294076
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name3-(4-aminophenyl)-1-cyclopropylbutan-2-one
SMILESCC(C(=O)CC1CC1)c1ccc(N)cc1
InChIInChI=1S/C13H17NO/c1-9(13(15)8-10-2-3-10)11-4-6-12(14)7-5-11/h4-7,9-10H,2-3,8,14H2,1H3
InChIKeyQHSNETMIZLJMIX-UHFFFAOYSA-N
XLogP2.74
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.74
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

2-(4-aminophenyl)pentan-3-one
CID 130817117
2-(4-aminophenyl)-4-methylpentan-3-one
CID 130817118
(3R)-3-amino-1-cyclopropylbutan-2-one
CID 96732436
methyl 2-(4-aminophenyl)propanoate
CID 3016109
3-(4-aminophenyl)-2-oxobutanoic acid
CID 58875209
1-cyclohexyl-3-(2,6-dimethyl-4-pyridinyl)butan-2-one
CID 21279047
1-cyclohexyl-3-(2-methyl-4-pyridinyl)butan-2-one
CID 21278981
3-(4-aminophenyl)-1-cyclopentylbutan-1-one
CID 116612653
N-[1-(4-aminophenyl)ethyl]-1-cyclopropylmethanesulfonamide
CID 64987899
3-(4-aminophenyl)-N-(cyclopropylmethyl)-N-propylbutanamide
CID 104502211
tert-butyl (2R)-2-(4-aminophenyl)propanoate
CID 177349025
1-(4-aminophenyl)-3-cyclopropylpropan-1-ol
CID 106695552

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-cyclopropylbutan-2-one?
The IUPAC name of 3-(4-aminophenyl)-1-cyclopropylbutan-2-one (CID 21294076) is 3-(4-aminophenyl)-1-cyclopropylbutan-2-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-cyclopropylbutan-2-one?
The canonical SMILES for 3-(4-aminophenyl)-1-cyclopropylbutan-2-one is CC(C(=O)CC1CC1)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-cyclopropylbutan-2-one?
The InChIKey is QHSNETMIZLJMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-9(13(15)8-10-2-3-10)11-4-6-12(14)7-5-11/h4-7,9-10H,2-3,8,14H2,1H3.
What are the key properties of 3-(4-aminophenyl)-1-cyclopropylbutan-2-one?
3-(4-aminophenyl)-1-cyclopropylbutan-2-one has a molecular weight of 203.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-cyclopropylbutan-2-one is sourced from PubChem (CID 21294076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).