ethane;1-[(5-ethyl-4-methylnon-2-en-4-yl)amino]-3-methylbutan-2-one;methanamine

C22H50N2O — CID 176977303

IUPACethane;1-[(5-ethyl-4-methylnon-2-en-4-yl)amino]-3-methylbutan-2-one;methanamine
SMILESCC.CC.CC=CC(C)(NCC(=O)C(C)C)C(CC)CCCC.CN
InChIInChI=1S/C17H33NO.2C2H6.CH5N/c1-7-10-11-15(9-3)17(6,12-8-2)18-13-16(19)14(4)5;3*1-2/h8,12,14-15,18H,7,9-11,13H2,1-6H3;2*1-2H3;2H2,1H3
InChIKeyOFTSDHABJSIBQE-UHFFFAOYSA-N
MW358.66 g/mol
LogP5.98
Rot. Bonds10

About ethane;1-[(5-ethyl-4-methylnon-2-en-4-yl)amino]-3-methylbutan-2-one;methanamine

ethane;1-[(5-ethyl-4-methylnon-2-en-4-yl)amino]-3-methylbutan-2-one;methanamine (PubChem CID 176977303) has the molecular formula C22H50N2O and a molecular weight of 358.66 g/mol. Its IUPAC name is ethane;1-[(5-ethyl-4-methylnon-2-en-4-yl)amino]-3-methylbutan-2-one;methanamine.

Molecular Properties

Compound Nameethane;1-[(5-ethyl-4-methylnon-2-en-4-yl)amino]-3-methylbutan-2-one;methanamine
PubChem CID176977303
Molecular FormulaC22H50N2O
Molecular Weight358.66 g/mol
Exact Mass358.39
IUPAC Nameethane;1-[(5-ethyl-4-methylnon-2-en-4-yl)amino]-3-methylbutan-2-one;methanamine
SMILESCC.CC.CC=CC(C)(NCC(=O)C(C)C)C(CC)CCCC.CN
InChIInChI=1S/C17H33NO.2C2H6.CH5N/c1-7-10-11-15(9-3)17(6,12-8-2)18-13-16(19)14(4)5;3*1-2/h8,12,14-15,18H,7,9-11,13H2,1-6H3;2*1-2H3;2H2,1H3
InChIKeyOFTSDHABJSIBQE-UHFFFAOYSA-N
XLogP5.98
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.66
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(5-ethyl-4-methylnon-2-en-4-yl)amino]-3-methylbutan-2-one;methanamine?
The IUPAC name of ethane;1-[(5-ethyl-4-methylnon-2-en-4-yl)amino]-3-methylbutan-2-one;methanamine (CID 176977303) is ethane;1-[(5-ethyl-4-methylnon-2-en-4-yl)amino]-3-methylbutan-2-one;methanamine.
What is the SMILES notation for ethane;1-[(5-ethyl-4-methylnon-2-en-4-yl)amino]-3-methylbutan-2-one;methanamine?
The canonical SMILES for ethane;1-[(5-ethyl-4-methylnon-2-en-4-yl)amino]-3-methylbutan-2-one;methanamine is CC.CC.CC=CC(C)(NCC(=O)C(C)C)C(CC)CCCC.CN.
What is the InChIKey of ethane;1-[(5-ethyl-4-methylnon-2-en-4-yl)amino]-3-methylbutan-2-one;methanamine?
The InChIKey is OFTSDHABJSIBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO.2C2H6.CH5N/c1-7-10-11-15(9-3)17(6,12-8-2)18-13-16(19)14(4)5;3*1-2/h8,12,14-15,18H,7,9-11,13H2,1-6H3;2*1-2H3;2H2,1H3.
What are the key properties of ethane;1-[(5-ethyl-4-methylnon-2-en-4-yl)amino]-3-methylbutan-2-one;methanamine?
ethane;1-[(5-ethyl-4-methylnon-2-en-4-yl)amino]-3-methylbutan-2-one;methanamine has a molecular weight of 358.66 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(5-ethyl-4-methylnon-2-en-4-yl)amino]-3-methylbutan-2-one;methanamine is sourced from PubChem (CID 176977303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).