ethane;3-methyl-N-[2-[2-(2-pentoxyethoxy)ethoxy]ethyl]but-1-en-2-amine

C18H39NO3 — CID 155750918

IUPACethane;3-methyl-N-[2-[2-(2-pentoxyethoxy)ethoxy]ethyl]but-1-en-2-amine
SMILESC=C(NCCOCCOCCOCCCCC)C(C)C.CC
InChIInChI=1S/C16H33NO3.C2H6/c1-5-6-7-9-18-11-13-20-14-12-19-10-8-17-16(4)15(2)3;1-2/h15,17H,4-14H2,1-3H3;1-2H3
InChIKeyHSKMTWNLWBMBLE-UHFFFAOYSA-N
MW317.51 g/mol
LogP4.01
Rot. Bonds15

About ethane;3-methyl-N-[2-[2-(2-pentoxyethoxy)ethoxy]ethyl]but-1-en-2-amine

ethane;3-methyl-N-[2-[2-(2-pentoxyethoxy)ethoxy]ethyl]but-1-en-2-amine (PubChem CID 155750918) has the molecular formula C18H39NO3 and a molecular weight of 317.51 g/mol. Its IUPAC name is ethane;3-methyl-N-[2-[2-(2-pentoxyethoxy)ethoxy]ethyl]but-1-en-2-amine.

Molecular Properties

Compound Nameethane;3-methyl-N-[2-[2-(2-pentoxyethoxy)ethoxy]ethyl]but-1-en-2-amine
PubChem CID155750918
Molecular FormulaC18H39NO3
Molecular Weight317.51 g/mol
Exact Mass317.29
IUPAC Nameethane;3-methyl-N-[2-[2-(2-pentoxyethoxy)ethoxy]ethyl]but-1-en-2-amine
SMILESC=C(NCCOCCOCCOCCCCC)C(C)C.CC
InChIInChI=1S/C16H33NO3.C2H6/c1-5-6-7-9-18-11-13-20-14-12-19-10-8-17-16(4)15(2)3;1-2/h15,17H,4-14H2,1-3H3;1-2H3
InChIKeyHSKMTWNLWBMBLE-UHFFFAOYSA-N
XLogP4.01
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-N-[2-[2-(2-pentoxyethoxy)ethoxy]ethyl]but-1-en-2-amine?
The IUPAC name of ethane;3-methyl-N-[2-[2-(2-pentoxyethoxy)ethoxy]ethyl]but-1-en-2-amine (CID 155750918) is ethane;3-methyl-N-[2-[2-(2-pentoxyethoxy)ethoxy]ethyl]but-1-en-2-amine.
What is the SMILES notation for ethane;3-methyl-N-[2-[2-(2-pentoxyethoxy)ethoxy]ethyl]but-1-en-2-amine?
The canonical SMILES for ethane;3-methyl-N-[2-[2-(2-pentoxyethoxy)ethoxy]ethyl]but-1-en-2-amine is C=C(NCCOCCOCCOCCCCC)C(C)C.CC.
What is the InChIKey of ethane;3-methyl-N-[2-[2-(2-pentoxyethoxy)ethoxy]ethyl]but-1-en-2-amine?
The InChIKey is HSKMTWNLWBMBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO3.C2H6/c1-5-6-7-9-18-11-13-20-14-12-19-10-8-17-16(4)15(2)3;1-2/h15,17H,4-14H2,1-3H3;1-2H3.
What are the key properties of ethane;3-methyl-N-[2-[2-(2-pentoxyethoxy)ethoxy]ethyl]but-1-en-2-amine?
ethane;3-methyl-N-[2-[2-(2-pentoxyethoxy)ethoxy]ethyl]but-1-en-2-amine has a molecular weight of 317.51 g/mol, XLogP of 4.01, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-N-[2-[2-(2-pentoxyethoxy)ethoxy]ethyl]but-1-en-2-amine is sourced from PubChem (CID 155750918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).