(E)-4-(4-aminophenyl)-1-(2-bicyclo[2.2.1]heptanyl)but-3-en-2-one

C17H21NO — CID 116605647

IUPAC(E)-4-(4-aminophenyl)-1-(2-bicyclo[2.2.1]heptanyl)but-3-en-2-one
SMILESNc1ccc(/C=C/C(=O)CC2CC3CCC2C3)cc1
InChIInChI=1S/C17H21NO/c18-16-6-2-12(3-7-16)4-8-17(19)11-15-10-13-1-5-14(15)9-13/h2-4,6-8,13-15H,1,5,9-11,18H2/b8-4+
InChIKeyZQFXPIZTGNTQQB-XBXARRHUSA-N
MW255.36 g/mol
LogP3.68
Rot. Bonds4

About (E)-4-(4-aminophenyl)-1-(2-bicyclo[2.2.1]heptanyl)but-3-en-2-one

(E)-4-(4-aminophenyl)-1-(2-bicyclo[2.2.1]heptanyl)but-3-en-2-one (PubChem CID 116605647) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (E)-4-(4-aminophenyl)-1-(2-bicyclo[2.2.1]heptanyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-aminophenyl)-1-(2-bicyclo[2.2.1]heptanyl)but-3-en-2-one
PubChem CID116605647
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(E)-4-(4-aminophenyl)-1-(2-bicyclo[2.2.1]heptanyl)but-3-en-2-one
SMILESNc1ccc(/C=C/C(=O)CC2CC3CCC2C3)cc1
InChIInChI=1S/C17H21NO/c18-16-6-2-12(3-7-16)4-8-17(19)11-15-10-13-1-5-14(15)9-13/h2-4,6-8,13-15H,1,5,9-11,18H2/b8-4+
InChIKeyZQFXPIZTGNTQQB-XBXARRHUSA-N
XLogP3.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 77017034
4-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)aniline
CID 79561506
[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23850335
5-amino-2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoic acid
CID 63115747
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone
CID 115812924
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-chlorophenyl)prop-2-enamide
CID 7404844
(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-enamide
CID 124833892
3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorophenyl]prop-2-enoic acid
CID 79563440
3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid
CID 79563441

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-aminophenyl)-1-(2-bicyclo[2.2.1]heptanyl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-aminophenyl)-1-(2-bicyclo[2.2.1]heptanyl)but-3-en-2-one (CID 116605647) is (E)-4-(4-aminophenyl)-1-(2-bicyclo[2.2.1]heptanyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-aminophenyl)-1-(2-bicyclo[2.2.1]heptanyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-aminophenyl)-1-(2-bicyclo[2.2.1]heptanyl)but-3-en-2-one is Nc1ccc(/C=C/C(=O)CC2CC3CCC2C3)cc1.
What is the InChIKey of (E)-4-(4-aminophenyl)-1-(2-bicyclo[2.2.1]heptanyl)but-3-en-2-one?
The InChIKey is ZQFXPIZTGNTQQB-XBXARRHUSA-N. The full InChI is InChI=1S/C17H21NO/c18-16-6-2-12(3-7-16)4-8-17(19)11-15-10-13-1-5-14(15)9-13/h2-4,6-8,13-15H,1,5,9-11,18H2/b8-4+.
What are the key properties of (E)-4-(4-aminophenyl)-1-(2-bicyclo[2.2.1]heptanyl)but-3-en-2-one?
(E)-4-(4-aminophenyl)-1-(2-bicyclo[2.2.1]heptanyl)but-3-en-2-one has a molecular weight of 255.36 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-aminophenyl)-1-(2-bicyclo[2.2.1]heptanyl)but-3-en-2-one is sourced from PubChem (CID 116605647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).