(2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride

C16H22ClNO — CID 5468410

IUPAC(2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride
SMILESCN(C)CC1CCC/C(=C\c2ccccc2)C1=O.Cl
InChIInChI=1S/C16H21NO.ClH/c1-17(2)12-15-10-6-9-14(16(15)18)11-13-7-4-3-5-8-13;/h3-5,7-8,11,15H,6,9-10,12H2,1-2H3;1H/b14-11+;
InChIKeyVDNANGLMBUJDHM-JHGYPSGKSA-N
MW279.81 g/mol
LogP3.42
Rot. Bonds3

About (2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride

(2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride (PubChem CID 5468410) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is (2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride.

Molecular Properties

Compound Name(2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride
PubChem CID5468410
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name(2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride
SMILESCN(C)CC1CCC/C(=C\c2ccccc2)C1=O.Cl
InChIInChI=1S/C16H21NO.ClH/c1-17(2)12-15-10-6-9-14(16(15)18)11-13-7-4-3-5-8-13;/h3-5,7-8,11,15H,6,9-10,12H2,1-2H3;1H/b14-11+;
InChIKeyVDNANGLMBUJDHM-JHGYPSGKSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride?
The IUPAC name of (2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride (CID 5468410) is (2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride.
What is the SMILES notation for (2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride?
The canonical SMILES for (2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride is CN(C)CC1CCC/C(=C\c2ccccc2)C1=O.Cl.
What is the InChIKey of (2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride?
The InChIKey is VDNANGLMBUJDHM-JHGYPSGKSA-N. The full InChI is InChI=1S/C16H21NO.ClH/c1-17(2)12-15-10-6-9-14(16(15)18)11-13-7-4-3-5-8-13;/h3-5,7-8,11,15H,6,9-10,12H2,1-2H3;1H/b14-11+;.
What are the key properties of (2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride?
(2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride has a molecular weight of 279.81 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride is sourced from PubChem (CID 5468410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).