(2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine

C12H19NO — CID 145041866

IUPAC(2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine
SMILESC=C/C=C(\C=C)[C@@H](COC)NC(=C)C
InChIInChI=1S/C12H19NO/c1-6-8-11(7-2)12(9-14-5)13-10(3)4/h6-8,12-13H,1-3,9H2,4-5H3/b11-8+/t12-/m1/s1
InChIKeyMOSWBOQEKXZJBL-JATZPVMKSA-N
MW193.29 g/mol
LogP2.42
Rot. Bonds7

About (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine

(2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine (PubChem CID 145041866) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine.

Molecular Properties

Compound Name(2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine
PubChem CID145041866
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine
SMILESC=C/C=C(\C=C)[C@@H](COC)NC(=C)C
InChIInChI=1S/C12H19NO/c1-6-8-11(7-2)12(9-14-5)13-10(3)4/h6-8,12-13H,1-3,9H2,4-5H3/b11-8+/t12-/m1/s1
InChIKeyMOSWBOQEKXZJBL-JATZPVMKSA-N
XLogP2.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine?
The IUPAC name of (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine (CID 145041866) is (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine.
What is the SMILES notation for (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine?
The canonical SMILES for (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine is C=C/C=C(\C=C)[C@@H](COC)NC(=C)C.
What is the InChIKey of (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine?
The InChIKey is MOSWBOQEKXZJBL-JATZPVMKSA-N. The full InChI is InChI=1S/C12H19NO/c1-6-8-11(7-2)12(9-14-5)13-10(3)4/h6-8,12-13H,1-3,9H2,4-5H3/b11-8+/t12-/m1/s1.
What are the key properties of (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine?
(2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine has a molecular weight of 193.29 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E)-3-ethenyl-1-methoxy-N-prop-1-en-2-ylhexa-3,5-dien-2-amine is sourced from PubChem (CID 145041866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).