(5E)-2-[(dimethylamino)methyl]-5-[(4-hydroxyphenyl)methylidene]cyclopentan-1-one;hydrochloride

C15H20ClNO2 — CID 5387766

IUPAC(5E)-2-[(dimethylamino)methyl]-5-[(4-hydroxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
SMILESCN(C)CC1CC/C(=C\c2ccc(O)cc2)C1=O.Cl
InChIInChI=1S/C15H19NO2.ClH/c1-16(2)10-13-6-5-12(15(13)18)9-11-3-7-14(17)8-4-11;/h3-4,7-9,13,17H,5-6,10H2,1-2H3;1H/b12-9+;
InChIKeyAZIMXESZBBJFSR-NBYYMMLRSA-N
MW281.78 g/mol
LogP2.74
Rot. Bonds3

About (5E)-2-[(dimethylamino)methyl]-5-[(4-hydroxyphenyl)methylidene]cyclopentan-1-one;hydrochloride

(5E)-2-[(dimethylamino)methyl]-5-[(4-hydroxyphenyl)methylidene]cyclopentan-1-one;hydrochloride (PubChem CID 5387766) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is (5E)-2-[(dimethylamino)methyl]-5-[(4-hydroxyphenyl)methylidene]cyclopentan-1-one;hydrochloride.

Molecular Properties

Compound Name(5E)-2-[(dimethylamino)methyl]-5-[(4-hydroxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
PubChem CID5387766
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name(5E)-2-[(dimethylamino)methyl]-5-[(4-hydroxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
SMILESCN(C)CC1CC/C(=C\c2ccc(O)cc2)C1=O.Cl
InChIInChI=1S/C15H19NO2.ClH/c1-16(2)10-13-6-5-12(15(13)18)9-11-3-7-14(17)8-4-11;/h3-4,7-9,13,17H,5-6,10H2,1-2H3;1H/b12-9+;
InChIKeyAZIMXESZBBJFSR-NBYYMMLRSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(dimethylamino)methyl]-5-[(4-hydroxyphenyl)methylidene]cyclopentan-1-one;hydrochloride?
The IUPAC name of (5E)-2-[(dimethylamino)methyl]-5-[(4-hydroxyphenyl)methylidene]cyclopentan-1-one;hydrochloride (CID 5387766) is (5E)-2-[(dimethylamino)methyl]-5-[(4-hydroxyphenyl)methylidene]cyclopentan-1-one;hydrochloride.
What is the SMILES notation for (5E)-2-[(dimethylamino)methyl]-5-[(4-hydroxyphenyl)methylidene]cyclopentan-1-one;hydrochloride?
The canonical SMILES for (5E)-2-[(dimethylamino)methyl]-5-[(4-hydroxyphenyl)methylidene]cyclopentan-1-one;hydrochloride is CN(C)CC1CC/C(=C\c2ccc(O)cc2)C1=O.Cl.
What is the InChIKey of (5E)-2-[(dimethylamino)methyl]-5-[(4-hydroxyphenyl)methylidene]cyclopentan-1-one;hydrochloride?
The InChIKey is AZIMXESZBBJFSR-NBYYMMLRSA-N. The full InChI is InChI=1S/C15H19NO2.ClH/c1-16(2)10-13-6-5-12(15(13)18)9-11-3-7-14(17)8-4-11;/h3-4,7-9,13,17H,5-6,10H2,1-2H3;1H/b12-9+;.
What are the key properties of (5E)-2-[(dimethylamino)methyl]-5-[(4-hydroxyphenyl)methylidene]cyclopentan-1-one;hydrochloride?
(5E)-2-[(dimethylamino)methyl]-5-[(4-hydroxyphenyl)methylidene]cyclopentan-1-one;hydrochloride has a molecular weight of 281.78 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(dimethylamino)methyl]-5-[(4-hydroxyphenyl)methylidene]cyclopentan-1-one;hydrochloride is sourced from PubChem (CID 5387766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).