bis(2,4-dimethylphenyl)methanone;ethane;N-ethylmethanimine;bis(prop-1-yne)

C30H45NO — CID 166131867

IUPACbis(2,4-dimethylphenyl)methanone;ethane;N-ethylmethanimine;bis(prop-1-yne)
SMILESC#CC.C#CC.C=NCC.CC.CC.Cc1ccc(C(=O)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C17H18O.C3H7N.2C3H4.2C2H6/c1-11-5-7-15(13(3)9-11)17(18)16-8-6-12(2)10-14(16)4;1-3-4-2;2*1-3-2;2*1-2/h5-10H,1-4H3;2-3H2,1H3;2*1H,2H3;2*1-2H3
InChIKeyBICVWJJGXILLMF-UHFFFAOYSA-N
MW435.70 g/mol
LogP8.19
Rot. Bonds3

About bis(2,4-dimethylphenyl)methanone;ethane;N-ethylmethanimine;bis(prop-1-yne)

bis(2,4-dimethylphenyl)methanone;ethane;N-ethylmethanimine;bis(prop-1-yne) (PubChem CID 166131867) has the molecular formula C30H45NO and a molecular weight of 435.70 g/mol. Its IUPAC name is bis(2,4-dimethylphenyl)methanone;ethane;N-ethylmethanimine;bis(prop-1-yne).

Molecular Properties

Compound Namebis(2,4-dimethylphenyl)methanone;ethane;N-ethylmethanimine;bis(prop-1-yne)
PubChem CID166131867
Molecular FormulaC30H45NO
Molecular Weight435.70 g/mol
Exact Mass435.35
IUPAC Namebis(2,4-dimethylphenyl)methanone;ethane;N-ethylmethanimine;bis(prop-1-yne)
SMILESC#CC.C#CC.C=NCC.CC.CC.Cc1ccc(C(=O)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C17H18O.C3H7N.2C3H4.2C2H6/c1-11-5-7-15(13(3)9-11)17(18)16-8-6-12(2)10-14(16)4;1-3-4-2;2*1-3-2;2*1-2/h5-10H,1-4H3;2-3H2,1H3;2*1H,2H3;2*1-2H3
InChIKeyBICVWJJGXILLMF-UHFFFAOYSA-N
XLogP8.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2,4-dimethylphenyl)-(2-hydroxy-4-methylphenyl)methanone
CID 22951592
(2,4-dimethylphenyl)-(2,3,4-trimethylphenyl)methanone
CID 70628642
(2,4-dimethylphenyl)-(4-ethoxyphenyl)methanone
CID 43160127
(2,4-dimethylbenzoyl)-oxophosphanium
CID 151738944
2,4-dimethylbenzoyl isocyanate
CID 83529650
(3-chloro-2-fluorophenyl)-(2,4-dimethylphenyl)methanone
CID 64712749
(4-chloro-2-fluorophenyl)-(2,4-dimethylphenyl)methanone
CID 43160123
[2-oxo-2-(prop-2-ynylamino)ethyl] 2,4-dimethylbenzoate
CID 9229617
(2,4-dimethylphenyl)-(1-methylpyrrol-2-yl)methanone
CID 140996356
N-ethyl-N,2,4-trimethylbenzamide
CID 59887663
(4-tert-butylphenyl)-(2,4-dimethylphenyl)methanone
CID 43337773
(2,4-dimethylphenyl)-quinolin-8-ylmethanone
CID 115604843

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dimethylphenyl)methanone;ethane;N-ethylmethanimine;bis(prop-1-yne)?
The IUPAC name of bis(2,4-dimethylphenyl)methanone;ethane;N-ethylmethanimine;bis(prop-1-yne) (CID 166131867) is bis(2,4-dimethylphenyl)methanone;ethane;N-ethylmethanimine;bis(prop-1-yne).
What is the SMILES notation for bis(2,4-dimethylphenyl)methanone;ethane;N-ethylmethanimine;bis(prop-1-yne)?
The canonical SMILES for bis(2,4-dimethylphenyl)methanone;ethane;N-ethylmethanimine;bis(prop-1-yne) is C#CC.C#CC.C=NCC.CC.CC.Cc1ccc(C(=O)c2ccc(C)cc2C)c(C)c1.
What is the InChIKey of bis(2,4-dimethylphenyl)methanone;ethane;N-ethylmethanimine;bis(prop-1-yne)?
The InChIKey is BICVWJJGXILLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O.C3H7N.2C3H4.2C2H6/c1-11-5-7-15(13(3)9-11)17(18)16-8-6-12(2)10-14(16)4;1-3-4-2;2*1-3-2;2*1-2/h5-10H,1-4H3;2-3H2,1H3;2*1H,2H3;2*1-2H3.
What are the key properties of bis(2,4-dimethylphenyl)methanone;ethane;N-ethylmethanimine;bis(prop-1-yne)?
bis(2,4-dimethylphenyl)methanone;ethane;N-ethylmethanimine;bis(prop-1-yne) has a molecular weight of 435.70 g/mol, XLogP of 8.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dimethylphenyl)methanone;ethane;N-ethylmethanimine;bis(prop-1-yne) is sourced from PubChem (CID 166131867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).