(E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride

C17H26ClNO — CID 6515068

IUPAC(E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride
SMILESCCCCC(CN(C)C)C(=O)/C=C/c1ccccc1.Cl
InChIInChI=1S/C17H25NO.ClH/c1-4-5-11-16(14-18(2)3)17(19)13-12-15-9-7-6-8-10-15;/h6-10,12-13,16H,4-5,11,14H2,1-3H3;1H/b13-12+;
InChIKeyYCHQVDPOVIDTTB-UEIGIMKUSA-N
MW295.85 g/mol
LogP4.06
Rot. Bonds8

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

(E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride (PubChem CID 6515068) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is (E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride.

Molecular Properties

Compound Name(E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride
PubChem CID6515068
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name(E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride
SMILESCCCCC(CN(C)C)C(=O)/C=C/c1ccccc1.Cl
InChIInChI=1S/C17H25NO.ClH/c1-4-5-11-16(14-18(2)3)17(19)13-12-15-9-7-6-8-10-15;/h6-10,12-13,16H,4-5,11,14H2,1-3H3;1H/b13-12+;
InChIKeyYCHQVDPOVIDTTB-UEIGIMKUSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 54.06
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

(E)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-one;hydrochloride
CID 6440190
(E,4S)-4-hydroxy-1-phenyloct-1-en-3-one
CID 100976642
trimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide
CID 44655272
(Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one
CID 92528789
(Z)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(3-methoxyphenyl)pent-1-en-3-one
CID 92858992
(E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide
CID 54604563
4-(aminomethyl)-1-phenylhex-1-en-3-one
CID 174415908
(E)-5-hydroxy-1-phenylnon-1-en-3-one
CID 11264760
5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-1-phenylpent-1-en-3-one
CID 175806299
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
(E,3R,4S)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-ol
CID 92970899
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride?
The IUPAC name of (E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride (CID 6515068) is (E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride.
What is the SMILES notation for (E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride?
The canonical SMILES for (E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride is CCCCC(CN(C)C)C(=O)/C=C/c1ccccc1.Cl.
What is the InChIKey of (E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride?
The InChIKey is YCHQVDPOVIDTTB-UEIGIMKUSA-N. The full InChI is InChI=1S/C17H25NO.ClH/c1-4-5-11-16(14-18(2)3)17(19)13-12-15-9-7-6-8-10-15;/h6-10,12-13,16H,4-5,11,14H2,1-3H3;1H/b13-12+;.
What are the key properties of (E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride?
(E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride has a molecular weight of 295.85 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride is sourced from PubChem (CID 6515068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).