(E)-5-(dimethylamino)-1-(3,4-dimethylphenyl)-4-methylpent-1-en-3-one;hydrochloride

C16H24ClNO — CID 6514878

IUPAC(E)-5-(dimethylamino)-1-(3,4-dimethylphenyl)-4-methylpent-1-en-3-one;hydrochloride
SMILESCc1ccc(/C=C/C(=O)C(C)CN(C)C)cc1C.Cl
InChIInChI=1S/C16H23NO.ClH/c1-12-6-7-15(10-13(12)2)8-9-16(18)14(3)11-17(4)5;/h6-10,14H,11H2,1-5H3;1H/b9-8+;
InChIKeyUZZFAFCYBPVSMC-HRNDJLQDSA-N
MW281.83 g/mol
LogP3.51
Rot. Bonds5

About (E)-5-(dimethylamino)-1-(3,4-dimethylphenyl)-4-methylpent-1-en-3-one;hydrochloride

(E)-5-(dimethylamino)-1-(3,4-dimethylphenyl)-4-methylpent-1-en-3-one;hydrochloride (PubChem CID 6514878) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-(3,4-dimethylphenyl)-4-methylpent-1-en-3-one;hydrochloride.

Molecular Properties

Compound Name(E)-5-(dimethylamino)-1-(3,4-dimethylphenyl)-4-methylpent-1-en-3-one;hydrochloride
PubChem CID6514878
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name(E)-5-(dimethylamino)-1-(3,4-dimethylphenyl)-4-methylpent-1-en-3-one;hydrochloride
SMILESCc1ccc(/C=C/C(=O)C(C)CN(C)C)cc1C.Cl
InChIInChI=1S/C16H23NO.ClH/c1-12-6-7-15(10-13(12)2)8-9-16(18)14(3)11-17(4)5;/h6-10,14H,11H2,1-5H3;1H/b9-8+;
InChIKeyUZZFAFCYBPVSMC-HRNDJLQDSA-N
XLogP3.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.51
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

(Z,4R)-1-(4-chlorophenyl)-5-(dimethylamino)-4-methylpent-1-en-3-one
CID 92529470
(E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one
CID 58388338
(E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 82940753
1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68555339
3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064845
(Z)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(3-methoxyphenyl)pent-1-en-3-one
CID 92858992
(E)-3-(3,4-dimethylphenyl)prop-2-en-1-ol
CID 21017863
(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one
CID 5477763
N-[3-(3,4-dimethylphenyl)prop-2-enyl]acetamide
CID 169464973
(E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 39349426
(E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 47079831
(E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal
CID 131473075

Frequently Asked Questions

What is the IUPAC name of (E)-5-(dimethylamino)-1-(3,4-dimethylphenyl)-4-methylpent-1-en-3-one;hydrochloride?
The IUPAC name of (E)-5-(dimethylamino)-1-(3,4-dimethylphenyl)-4-methylpent-1-en-3-one;hydrochloride (CID 6514878) is (E)-5-(dimethylamino)-1-(3,4-dimethylphenyl)-4-methylpent-1-en-3-one;hydrochloride.
What is the SMILES notation for (E)-5-(dimethylamino)-1-(3,4-dimethylphenyl)-4-methylpent-1-en-3-one;hydrochloride?
The canonical SMILES for (E)-5-(dimethylamino)-1-(3,4-dimethylphenyl)-4-methylpent-1-en-3-one;hydrochloride is Cc1ccc(/C=C/C(=O)C(C)CN(C)C)cc1C.Cl.
What is the InChIKey of (E)-5-(dimethylamino)-1-(3,4-dimethylphenyl)-4-methylpent-1-en-3-one;hydrochloride?
The InChIKey is UZZFAFCYBPVSMC-HRNDJLQDSA-N. The full InChI is InChI=1S/C16H23NO.ClH/c1-12-6-7-15(10-13(12)2)8-9-16(18)14(3)11-17(4)5;/h6-10,14H,11H2,1-5H3;1H/b9-8+;.
What are the key properties of (E)-5-(dimethylamino)-1-(3,4-dimethylphenyl)-4-methylpent-1-en-3-one;hydrochloride?
(E)-5-(dimethylamino)-1-(3,4-dimethylphenyl)-4-methylpent-1-en-3-one;hydrochloride has a molecular weight of 281.83 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(dimethylamino)-1-(3,4-dimethylphenyl)-4-methylpent-1-en-3-one;hydrochloride is sourced from PubChem (CID 6514878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).