(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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Related Compounds

(6Z)-2-benzyl-6-benzylidenecyclohexan-1-one
CID 23187438
(2E)-2-benzylidene-6-butylcyclohexan-1-one
CID 67745313
(5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 6516821
(5Z)-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 6516823
[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride
CID 5470076
[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 6914209
(5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 67064907
(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride
CID 67064616
2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one
CID 67064582
2-[(3-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-4-phenylcyclohexan-1-one
CID 69339072
(2E,7R)-2-benzylidene-7-phenylcycloheptan-1-one
CID 139039504
(5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride
CID 6516835

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).