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

C18H28ClNO — CID 6440190

IUPAC(E)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-one;hydrochloride
SMILESCCCCCC(CN(C)C)C(=O)/C=C/c1ccccc1.Cl
InChIInChI=1S/C18H27NO.ClH/c1-4-5-7-12-17(15-19(2)3)18(20)14-13-16-10-8-6-9-11-16;/h6,8-11,13-14,17H,4-5,7,12,15H2,1-3H3;1H/b14-13+;
InChIKeyYUGFIAAXUMXQFW-IERUDJENSA-N
MW309.88 g/mol
LogP4.45
Rot. Bonds9

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

(E)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-one;hydrochloride (PubChem CID 6440190) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is (E)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-one;hydrochloride.

Molecular Properties

Compound Name(E)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-one;hydrochloride
PubChem CID6440190
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name(E)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-one;hydrochloride
SMILESCCCCCC(CN(C)C)C(=O)/C=C/c1ccccc1.Cl
InChIInChI=1S/C18H27NO.ClH/c1-4-5-7-12-17(15-19(2)3)18(20)14-13-16-10-8-6-9-11-16;/h6,8-11,13-14,17H,4-5,7,12,15H2,1-3H3;1H/b14-13+;
InChIKeyYUGFIAAXUMXQFW-IERUDJENSA-N
XLogP4.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 54.45
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

(E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride
CID 6515068
trimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide
CID 44655272
(E)-1-phenyl-4-(piperidin-1-ylmethyl)non-1-en-3-one;hydrobromide
CID 54604563
(E,4S)-4-hydroxy-1-phenyloct-1-en-3-one
CID 100976642
(E,3R,4S)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-ol
CID 92970899
(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
4-(aminomethyl)-1-phenylhex-1-en-3-one
CID 174415908
5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-1-phenylpent-1-en-3-one
CID 175806299
1-phenylundec-1-en-3-one
CID 3805572
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
octan-3-yl 3-phenylprop-2-eneperoxoate
CID 175064819

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-one;hydrochloride?
The IUPAC name of (E)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-one;hydrochloride (CID 6440190) is (E)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-one;hydrochloride.
What is the SMILES notation for (E)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-one;hydrochloride?
The canonical SMILES for (E)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-one;hydrochloride is CCCCCC(CN(C)C)C(=O)/C=C/c1ccccc1.Cl.
What is the InChIKey of (E)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-one;hydrochloride?
The InChIKey is YUGFIAAXUMXQFW-IERUDJENSA-N. The full InChI is InChI=1S/C18H27NO.ClH/c1-4-5-7-12-17(15-19(2)3)18(20)14-13-16-10-8-6-9-11-16;/h6,8-11,13-14,17H,4-5,7,12,15H2,1-3H3;1H/b14-13+;.
What are the key properties of (E)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-one;hydrochloride?
(E)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-one;hydrochloride has a molecular weight of 309.88 g/mol, XLogP of 4.45, 9 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-phenylnon-1-en-3-one;hydrochloride is sourced from PubChem (CID 6440190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).