(2S)-N-buta-1,3-dien-2-yl-3-ethoxy-N-ethylbut-3-en-2-amine

C12H21NO — CID 134504837

IUPAC(2S)-N-buta-1,3-dien-2-yl-3-ethoxy-N-ethylbut-3-en-2-amine
SMILESC=CC(=C)N(CC)[C@@H](C)C(=C)OCC
InChIInChI=1S/C12H21NO/c1-7-10(4)13(8-2)11(5)12(6)14-9-3/h7,11H,1,4,6,8-9H2,2-3,5H3/t11-/m0/s1
InChIKeyLCGRLCHDJFEMLF-NSHDSACASA-N
MW195.31 g/mol
LogP2.95
Rot. Bonds7

About (2S)-N-buta-1,3-dien-2-yl-3-ethoxy-N-ethylbut-3-en-2-amine

(2S)-N-buta-1,3-dien-2-yl-3-ethoxy-N-ethylbut-3-en-2-amine (PubChem CID 134504837) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (2S)-N-buta-1,3-dien-2-yl-3-ethoxy-N-ethylbut-3-en-2-amine.

Molecular Properties

Compound Name(2S)-N-buta-1,3-dien-2-yl-3-ethoxy-N-ethylbut-3-en-2-amine
PubChem CID134504837
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(2S)-N-buta-1,3-dien-2-yl-3-ethoxy-N-ethylbut-3-en-2-amine
SMILESC=CC(=C)N(CC)[C@@H](C)C(=C)OCC
InChIInChI=1S/C12H21NO/c1-7-10(4)13(8-2)11(5)12(6)14-9-3/h7,11H,1,4,6,8-9H2,2-3,5H3/t11-/m0/s1
InChIKeyLCGRLCHDJFEMLF-NSHDSACASA-N
XLogP2.95
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-buta-1,3-dien-2-yl-3-ethoxy-N-ethylbut-3-en-2-amine?
The IUPAC name of (2S)-N-buta-1,3-dien-2-yl-3-ethoxy-N-ethylbut-3-en-2-amine (CID 134504837) is (2S)-N-buta-1,3-dien-2-yl-3-ethoxy-N-ethylbut-3-en-2-amine.
What is the SMILES notation for (2S)-N-buta-1,3-dien-2-yl-3-ethoxy-N-ethylbut-3-en-2-amine?
The canonical SMILES for (2S)-N-buta-1,3-dien-2-yl-3-ethoxy-N-ethylbut-3-en-2-amine is C=CC(=C)N(CC)[C@@H](C)C(=C)OCC.
What is the InChIKey of (2S)-N-buta-1,3-dien-2-yl-3-ethoxy-N-ethylbut-3-en-2-amine?
The InChIKey is LCGRLCHDJFEMLF-NSHDSACASA-N. The full InChI is InChI=1S/C12H21NO/c1-7-10(4)13(8-2)11(5)12(6)14-9-3/h7,11H,1,4,6,8-9H2,2-3,5H3/t11-/m0/s1.
What are the key properties of (2S)-N-buta-1,3-dien-2-yl-3-ethoxy-N-ethylbut-3-en-2-amine?
(2S)-N-buta-1,3-dien-2-yl-3-ethoxy-N-ethylbut-3-en-2-amine has a molecular weight of 195.31 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-buta-1,3-dien-2-yl-3-ethoxy-N-ethylbut-3-en-2-amine is sourced from PubChem (CID 134504837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).