(1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C17H22N2O — CID 98102347

IUPAC(1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\Nc1ccc(N)cc1
InChIInChI=1S/C17H22N2O/c1-16(2)14-8-9-17(16,3)15(20)13(14)10-19-12-6-4-11(18)5-7-12/h4-7,10,14,19H,8-9,18H2,1-3H3/b13-10-/t14-,17-/m1/s1
InChIKeyMIMWRPTUCQUBNS-URPBKQNGSA-N
MW270.38 g/mol
LogP3.59
Rot. Bonds2

About (1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 98102347) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID98102347
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\Nc1ccc(N)cc1
InChIInChI=1S/C17H22N2O/c1-16(2)14-8-9-17(16,3)15(20)13(14)10-19-12-6-4-11(18)5-7-12/h4-7,10,14,19H,8-9,18H2,1-3H3/b13-10-/t14-,17-/m1/s1
InChIKeyMIMWRPTUCQUBNS-URPBKQNGSA-N
XLogP3.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 98102347) is (1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\Nc1ccc(N)cc1.
What is the InChIKey of (1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is MIMWRPTUCQUBNS-URPBKQNGSA-N. The full InChI is InChI=1S/C17H22N2O/c1-16(2)14-8-9-17(16,3)15(20)13(14)10-19-12-6-4-11(18)5-7-12/h4-7,10,14,19H,8-9,18H2,1-3H3/b13-10-/t14-,17-/m1/s1.
What are the key properties of (1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 270.38 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98102347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).