1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine

C23H31NO2 — CID 69013221

IUPAC1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine
SMILESCCCCCCN(C)CC.O=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O2.C9H21N/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-4-6-7-8-9-10(3)5-2/h1-10H;4-9H2,1-3H3
InChIKeyRZGZRWRJJLPMLO-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.27
Rot. Bonds9

About 1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine

1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine (PubChem CID 69013221) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine.

Molecular Properties

Compound Name1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine
PubChem CID69013221
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine
SMILESCCCCCCN(C)CC.O=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O2.C9H21N/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-4-6-7-8-9-10(3)5-2/h1-10H;4-9H2,1-3H3
InChIKeyRZGZRWRJJLPMLO-UHFFFAOYSA-N
XLogP5.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione
CID 69012000
benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
CID 175115715
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
N-ethyl-N-methyltridecan-1-amine
CID 71442842
bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid
CID 173427638
[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
CID 118461102
N-ethyl-N-methyloctadecan-1-amine;hydrochloride
CID 174373981
N-ethyl-N-methyldodecan-1-amine;hydrochloride
CID 86105251
N-hexyl-N-(2-hydroxyethyl)benzamide
CID 61215400
2-[2-[heptyl(methyl)amino]ethyl]benzoic acid
CID 104548671
N,N'-diethyl-N,N'-dimethylbutane-1,4-diamine;N-ethyl-N,N'-dimethyl-N'-pentylbutane-1,4-diamine;hexane
CID 160540999
ethane;N-ethyl-N-methylpentan-1-amine
CID 142145247

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine?
The IUPAC name of 1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine (CID 69013221) is 1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine.
What is the SMILES notation for 1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine?
The canonical SMILES for 1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine is CCCCCCN(C)CC.O=C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine?
The InChIKey is RZGZRWRJJLPMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2.C9H21N/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-4-6-7-8-9-10(3)5-2/h1-10H;4-9H2,1-3H3.
What are the key properties of 1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine?
1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine has a molecular weight of 353.51 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine is sourced from PubChem (CID 69013221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).