(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-phenylpent-1-en-3-one;dihydrochloride

C16H26Cl2N2O — CID 6366590

IUPAC(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-phenylpent-1-en-3-one;dihydrochloride
SMILESCN(C)CC(CN(C)C)C(=O)/C=C/c1ccccc1.Cl.Cl
InChIInChI=1S/C16H24N2O.2ClH/c1-17(2)12-15(13-18(3)4)16(19)11-10-14-8-6-5-7-9-14;;/h5-11,15H,12-13H2,1-4H3;2*1H/b11-10+;;
InChIKeySQBATGKWLLZUHQ-BGNBUWATSA-N
MW333.30 g/mol
LogP2.85
Rot. Bonds7

About (E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-phenylpent-1-en-3-one;dihydrochloride

(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-phenylpent-1-en-3-one;dihydrochloride (PubChem CID 6366590) has the molecular formula C16H26Cl2N2O and a molecular weight of 333.30 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-phenylpent-1-en-3-one;dihydrochloride.

Molecular Properties

Compound Name(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-phenylpent-1-en-3-one;dihydrochloride
PubChem CID6366590
Molecular FormulaC16H26Cl2N2O
Molecular Weight333.30 g/mol
Exact Mass332.14
IUPAC Name(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-phenylpent-1-en-3-one;dihydrochloride
SMILESCN(C)CC(CN(C)C)C(=O)/C=C/c1ccccc1.Cl.Cl
InChIInChI=1S/C16H24N2O.2ClH/c1-17(2)12-15(13-18(3)4)16(19)11-10-14-8-6-5-7-9-14;;/h5-11,15H,12-13H2,1-4H3;2*1H/b11-10+;;
InChIKeySQBATGKWLLZUHQ-BGNBUWATSA-N
XLogP2.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-phenylpent-1-en-3-one;dihydrochloride?
The IUPAC name of (E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-phenylpent-1-en-3-one;dihydrochloride (CID 6366590) is (E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-phenylpent-1-en-3-one;dihydrochloride.
What is the SMILES notation for (E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-phenylpent-1-en-3-one;dihydrochloride?
The canonical SMILES for (E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-phenylpent-1-en-3-one;dihydrochloride is CN(C)CC(CN(C)C)C(=O)/C=C/c1ccccc1.Cl.Cl.
What is the InChIKey of (E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-phenylpent-1-en-3-one;dihydrochloride?
The InChIKey is SQBATGKWLLZUHQ-BGNBUWATSA-N. The full InChI is InChI=1S/C16H24N2O.2ClH/c1-17(2)12-15(13-18(3)4)16(19)11-10-14-8-6-5-7-9-14;;/h5-11,15H,12-13H2,1-4H3;2*1H/b11-10+;;.
What are the key properties of (E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-phenylpent-1-en-3-one;dihydrochloride?
(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-phenylpent-1-en-3-one;dihydrochloride has a molecular weight of 333.30 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-phenylpent-1-en-3-one;dihydrochloride is sourced from PubChem (CID 6366590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).