(2Z)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one

C17H23NO — CID 6250239

IUPAC(2Z)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC1CCC(C(C)C)C(=O)/C1=C\c1ccc(N)cc1
InChIInChI=1S/C17H23NO/c1-11(2)15-9-4-12(3)16(17(15)19)10-13-5-7-14(18)8-6-13/h5-8,10-12,15H,4,9,18H2,1-3H3/b16-10-
InChIKeyGTUBLXPYISHKLW-YBEGLDIGSA-N
MW257.38 g/mol
LogP3.92
Rot. Bonds2

About (2Z)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one

(2Z)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one (PubChem CID 6250239) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (2Z)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
PubChem CID6250239
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(2Z)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC1CCC(C(C)C)C(=O)/C1=C\c1ccc(N)cc1
InChIInChI=1S/C17H23NO/c1-11(2)15-9-4-12(3)16(17(15)19)10-13-5-7-14(18)8-6-13/h5-8,10-12,15H,4,9,18H2,1-3H3/b16-10-
InChIKeyGTUBLXPYISHKLW-YBEGLDIGSA-N
XLogP3.92
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one?
The IUPAC name of (2Z)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one (CID 6250239) is (2Z)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for (2Z)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one?
The canonical SMILES for (2Z)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one is CC1CCC(C(C)C)C(=O)/C1=C\c1ccc(N)cc1.
What is the InChIKey of (2Z)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one?
The InChIKey is GTUBLXPYISHKLW-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H23NO/c1-11(2)15-9-4-12(3)16(17(15)19)10-13-5-7-14(18)8-6-13/h5-8,10-12,15H,4,9,18H2,1-3H3/b16-10-.
What are the key properties of (2Z)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one?
(2Z)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one has a molecular weight of 257.38 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 6250239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).