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

C18H26Cl3NO — CID 54612497

IUPAC(E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-4-methyloct-1-en-3-one;hydrochloride
SMILESCCCCC(C)(CN(C)C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C18H25Cl2NO.ClH/c1-5-6-11-18(2,13-21(3)4)17(22)10-8-14-7-9-15(19)16(20)12-14;/h7-10,12H,5-6,11,13H2,1-4H3;1H/b10-8+;
InChIKeyVSHWTVDQFIPWFS-VRTOBVRTSA-N
MW378.77 g/mol
LogP5.76
Rot. Bonds8

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

(E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-4-methyloct-1-en-3-one;hydrochloride (PubChem CID 54612497) 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]-4-methyloct-1-en-3-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-4-methyloct-1-en-3-one;hydrochloride
PubChem CID54612497
Molecular FormulaC18H26Cl3NO
Molecular Weight378.77 g/mol
Exact Mass377.11
IUPAC Name(E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-4-methyloct-1-en-3-one;hydrochloride
SMILESCCCCC(C)(CN(C)C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C18H25Cl2NO.ClH/c1-5-6-11-18(2,13-21(3)4)17(22)10-8-14-7-9-15(19)16(20)12-14;/h7-10,12H,5-6,11,13H2,1-4H3;1H/b10-8+;
InChIKeyVSHWTVDQFIPWFS-VRTOBVRTSA-N
XLogP5.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-4-methyloct-1-en-3-one;hydrochloride?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-4-methyloct-1-en-3-one;hydrochloride (CID 54612497) is (E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-4-methyloct-1-en-3-one;hydrochloride.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-4-methyloct-1-en-3-one;hydrochloride?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-4-methyloct-1-en-3-one;hydrochloride is CCCCC(C)(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]-4-methyloct-1-en-3-one;hydrochloride?
The InChIKey is VSHWTVDQFIPWFS-VRTOBVRTSA-N. The full InChI is InChI=1S/C18H25Cl2NO.ClH/c1-5-6-11-18(2,13-21(3)4)17(22)10-8-14-7-9-15(19)16(20)12-14;/h7-10,12H,5-6,11,13H2,1-4H3;1H/b10-8+;.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-4-methyloct-1-en-3-one;hydrochloride?
(E)-1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-4-methyloct-1-en-3-one;hydrochloride has a molecular weight of 378.77 g/mol, XLogP of 5.76, 8 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]-4-methyloct-1-en-3-one;hydrochloride is sourced from PubChem (CID 54612497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).