3-ethyl-4-methyl-N-(2-prop-2-enoxyethyl)heptan-1-amine

C15H31NO — CID 166981039

IUPAC3-ethyl-4-methyl-N-(2-prop-2-enoxyethyl)heptan-1-amine
SMILESC=CCOCCNCCC(CC)C(C)CCC
InChIInChI=1S/C15H31NO/c1-5-8-14(4)15(7-3)9-10-16-11-13-17-12-6-2/h6,14-16H,2,5,7-13H2,1,3-4H3
InChIKeyIGQJLMVKPDTXID-UHFFFAOYSA-N
MW241.42 g/mol
LogP3.63
Rot. Bonds12

About 3-ethyl-4-methyl-N-(2-prop-2-enoxyethyl)heptan-1-amine

3-ethyl-4-methyl-N-(2-prop-2-enoxyethyl)heptan-1-amine (PubChem CID 166981039) has the molecular formula C15H31NO and a molecular weight of 241.42 g/mol. Its IUPAC name is 3-ethyl-4-methyl-N-(2-prop-2-enoxyethyl)heptan-1-amine.

Molecular Properties

Compound Name3-ethyl-4-methyl-N-(2-prop-2-enoxyethyl)heptan-1-amine
PubChem CID166981039
Molecular FormulaC15H31NO
Molecular Weight241.42 g/mol
Exact Mass241.24
IUPAC Name3-ethyl-4-methyl-N-(2-prop-2-enoxyethyl)heptan-1-amine
SMILESC=CCOCCNCCC(CC)C(C)CCC
InChIInChI=1S/C15H31NO/c1-5-8-14(4)15(7-3)9-10-16-11-13-17-12-6-2/h6,14-16H,2,5,7-13H2,1,3-4H3
InChIKeyIGQJLMVKPDTXID-UHFFFAOYSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-methyl-N-(2-prop-2-enoxyethyl)heptan-1-amine?
The IUPAC name of 3-ethyl-4-methyl-N-(2-prop-2-enoxyethyl)heptan-1-amine (CID 166981039) is 3-ethyl-4-methyl-N-(2-prop-2-enoxyethyl)heptan-1-amine.
What is the SMILES notation for 3-ethyl-4-methyl-N-(2-prop-2-enoxyethyl)heptan-1-amine?
The canonical SMILES for 3-ethyl-4-methyl-N-(2-prop-2-enoxyethyl)heptan-1-amine is C=CCOCCNCCC(CC)C(C)CCC.
What is the InChIKey of 3-ethyl-4-methyl-N-(2-prop-2-enoxyethyl)heptan-1-amine?
The InChIKey is IGQJLMVKPDTXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO/c1-5-8-14(4)15(7-3)9-10-16-11-13-17-12-6-2/h6,14-16H,2,5,7-13H2,1,3-4H3.
What are the key properties of 3-ethyl-4-methyl-N-(2-prop-2-enoxyethyl)heptan-1-amine?
3-ethyl-4-methyl-N-(2-prop-2-enoxyethyl)heptan-1-amine has a molecular weight of 241.42 g/mol, XLogP of 3.63, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methyl-N-(2-prop-2-enoxyethyl)heptan-1-amine is sourced from PubChem (CID 166981039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).