4-(4-aminophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C16H21NO — CID 119053733

IUPAC4-(4-aminophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(c3ccc(N)cc3)(CC1=O)C2(C)C
InChIInChI=1S/C16H21NO/c1-14(2)15(3)8-9-16(14,10-13(15)18)11-4-6-12(17)7-5-11/h4-7H,8-10,17H2,1-3H3
InChIKeyFTAWUKNKYICSNE-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.31
Rot. Bonds1

About 4-(4-aminophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

4-(4-aminophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 119053733) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-(4-aminophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name4-(4-aminophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID119053733
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name4-(4-aminophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(c3ccc(N)cc3)(CC1=O)C2(C)C
InChIInChI=1S/C16H21NO/c1-14(2)15(3)8-9-16(14,10-13(15)18)11-4-6-12(17)7-5-11/h4-7H,8-10,17H2,1-3H3
InChIKeyFTAWUKNKYICSNE-UHFFFAOYSA-N
XLogP3.31
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.31
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

(1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6545332
(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 6933722
(1S,4R)-4,7,7-trimethyl-3-oxo-N,N-diphenylbicyclo[2.2.1]heptane-1-carboxamide
CID 7124033
(1R,4R)-4,7,7-trimethyl-3-oxo-N,N-diphenylbicyclo[2.2.1]heptane-1-carboxamide
CID 50937528
(1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98138014
(1S,4S)-1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 98115733
4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 170691408
1-(4-aminophenyl)cyclopropan-1-ol
CID 84649311
4-(2,3,3-trimethyl-1H-inden-2-yl)aniline
CID 67698812
(1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 10517458
4-(3-methylpyrrolidin-3-yl)aniline
CID 117050230
4,7,7-trimethyl-N-[(4-methylphenyl)methyl]-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2984501

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 4-(4-aminophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 119053733) is 4-(4-aminophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 4-(4-aminophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 4-(4-aminophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(c3ccc(N)cc3)(CC1=O)C2(C)C.
What is the InChIKey of 4-(4-aminophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is FTAWUKNKYICSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-14(2)15(3)8-9-16(14,10-13(15)18)11-4-6-12(17)7-5-11/h4-7H,8-10,17H2,1-3H3.
What are the key properties of 4-(4-aminophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
4-(4-aminophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 243.35 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 119053733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).