(E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one;hydrochloride

C18H26Cl3NO — CID 6440102

IUPAC(E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one;hydrochloride
SMILESCCCCCC(CN(C)C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C18H25Cl2NO.ClH/c1-4-5-6-7-15(13-21(2)3)18(22)11-9-14-8-10-16(19)17(20)12-14;/h8-12,15H,4-7,13H2,1-3H3;1H/b11-9+;
InChIKeyKNSPININSLCXHW-LBEJWNQZSA-N
MW378.77 g/mol
LogP5.76
Rot. Bonds9

About (E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one;hydrochloride

(E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one;hydrochloride (PubChem CID 6440102) has the molecular formula C18H26Cl3NO and a molecular weight of 378.77 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one;hydrochloride
PubChem CID6440102
Molecular FormulaC18H26Cl3NO
Molecular Weight378.77 g/mol
Exact Mass377.11
IUPAC Name(E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one;hydrochloride
SMILESCCCCCC(CN(C)C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C18H25Cl2NO.ClH/c1-4-5-6-7-15(13-21(2)3)18(22)11-9-14-8-10-16(19)17(20)12-14;/h8-12,15H,4-7,13H2,1-3H3;1H/b11-9+;
InChIKeyKNSPININSLCXHW-LBEJWNQZSA-N
XLogP5.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.77
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Propanone, 1-(4-chlorophenyl)-3-(dimethylamino)-, hydrochloride (1:1)
CID 200370
(3,4-Dichlorophenyl)(3-(3,3-dimethylbutyl)pyrrolidin-3-yl)methanone
CID 46934585
1-(3,4-Dichlorophenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 5218417
1-(3,4-Dichlorophenyl)-3-(dimethylamino)propan-1-one--hydrogen chloride (1/1)
CID 2876896
1-(3,4-Dichlorophenyl)-2-pyrrolidin-1-yl-pentan-1-one
CID 11150726
1-(3,4-Dichlorophenyl)-2-pyrrolidin-1-yl-butan-1-one
CID 11231488
1-(3,4-Dichlorophenyl)-2-pyrrolidin-1-yl-pent-4-ene-1-one
CID 11335494
1-(3,4-Dichlorophenyl)-2-piperidin-1-yl-pentan-1-one
CID 11449834
1-(3,4-Dichlorophenyl)-2-pyrrolidin-1-yl-methylpentan-1-one
CID 11566487
1-(3,4-Dichlorophenyl)-1-piperidin-4-ylpentan-2-one;hydrochloride
CID 71727890
1-Propanone, 1-(3,4-dichlorophenyl)-3-(diethylamino)-, hydrochloride
CID 376386
(E)-1-(3,4-dichlorophenyl)-5-(diethylamino)pent-1-en-3-one
CID 5467985

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one;hydrochloride?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one;hydrochloride (CID 6440102) is (E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one;hydrochloride.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one;hydrochloride?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one;hydrochloride is CCCCCC(CN(C)C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one;hydrochloride?
The InChIKey is KNSPININSLCXHW-LBEJWNQZSA-N. The full InChI is InChI=1S/C18H25Cl2NO.ClH/c1-4-5-6-7-15(13-21(2)3)18(22)11-9-14-8-10-16(19)17(20)12-14;/h8-12,15H,4-7,13H2,1-3H3;1H/b11-9+;.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one;hydrochloride?
(E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one;hydrochloride has a molecular weight of 378.77 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one;hydrochloride is sourced from PubChem (CID 6440102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).