N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione

C22H29NO2 — CID 69012000

IUPACN,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione
SMILESCCCCCCN(C)C.O=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O2.C8H19N/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-4-5-6-7-8-9(2)3/h1-10H;4-8H2,1-3H3
InChIKeyKLVNKPDEEXGRGO-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.88
Rot. Bonds8

About N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione

N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione (PubChem CID 69012000) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione.

Molecular Properties

Compound NameN,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione
PubChem CID69012000
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC NameN,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione
SMILESCCCCCCN(C)C.O=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O2.C8H19N/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-4-5-6-7-8-9(2)3/h1-10H;4-8H2,1-3H3
InChIKeyKLVNKPDEEXGRGO-UHFFFAOYSA-N
XLogP4.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.88
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

benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
CID 175115715
1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine
CID 69013221
carbonic acid;N,N-dimethyldecan-1-amine
CID 174565539
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
CID 87839414
CID 87839414
N,N-dimethyldecan-1-amine;2-oxo-3-phenylpropanoate
CID 163981787
17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide
CID 175178049
N,N-dimethyloctadecan-1-amine;propanoic acid
CID 173352619
N,N-dimethyldodecan-1-amine;propanoic acid
CID 21226472
2-butyl-1-phenylnon-2-en-1-one
CID 57359358
N-hexyl-N-(2-hydroxyethyl)benzamide
CID 61215400
2-chloroacetic acid;N,N-dimethyldodecan-1-amine
CID 71300539

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione?
The IUPAC name of N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione (CID 69012000) is N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione.
What is the SMILES notation for N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione?
The canonical SMILES for N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione is CCCCCCN(C)C.O=C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione?
The InChIKey is KLVNKPDEEXGRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2.C8H19N/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-4-5-6-7-8-9(2)3/h1-10H;4-8H2,1-3H3.
What are the key properties of N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione?
N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione has a molecular weight of 339.48 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione is sourced from PubChem (CID 69012000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).