(1S,2E)-1-[(2R)-azepan-2-yl]-2-(methyliminomethyl)penta-2,4-dien-1-ol

C13H22N2O — CID 167118152

IUPAC(1S,2E)-1-[(2R)-azepan-2-yl]-2-(methyliminomethyl)penta-2,4-dien-1-ol
SMILESC=C/C=C(\C=N\C)[C@H](O)[C@H]1CCCCCN1
InChIInChI=1S/C13H22N2O/c1-3-7-11(10-14-2)13(16)12-8-5-4-6-9-15-12/h3,7,10,12-13,15-16H,1,4-6,8-9H2,2H3/b11-7+,14-10+/t12-,13+/m1/s1
InChIKeyOEMRNAOGXUAHLA-VJYQKWEUSA-N
MW222.33 g/mol
LogP1.69
Rot. Bonds4

About (1S,2E)-1-[(2R)-azepan-2-yl]-2-(methyliminomethyl)penta-2,4-dien-1-ol

(1S,2E)-1-[(2R)-azepan-2-yl]-2-(methyliminomethyl)penta-2,4-dien-1-ol (PubChem CID 167118152) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (1S,2E)-1-[(2R)-azepan-2-yl]-2-(methyliminomethyl)penta-2,4-dien-1-ol.

Molecular Properties

Compound Name(1S,2E)-1-[(2R)-azepan-2-yl]-2-(methyliminomethyl)penta-2,4-dien-1-ol
PubChem CID167118152
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(1S,2E)-1-[(2R)-azepan-2-yl]-2-(methyliminomethyl)penta-2,4-dien-1-ol
SMILESC=C/C=C(\C=N\C)[C@H](O)[C@H]1CCCCCN1
InChIInChI=1S/C13H22N2O/c1-3-7-11(10-14-2)13(16)12-8-5-4-6-9-15-12/h3,7,10,12-13,15-16H,1,4-6,8-9H2,2H3/b11-7+,14-10+/t12-,13+/m1/s1
InChIKeyOEMRNAOGXUAHLA-VJYQKWEUSA-N
XLogP1.69
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2E)-1-[(2R)-azepan-2-yl]-2-(methyliminomethyl)penta-2,4-dien-1-ol?
The IUPAC name of (1S,2E)-1-[(2R)-azepan-2-yl]-2-(methyliminomethyl)penta-2,4-dien-1-ol (CID 167118152) is (1S,2E)-1-[(2R)-azepan-2-yl]-2-(methyliminomethyl)penta-2,4-dien-1-ol.
What is the SMILES notation for (1S,2E)-1-[(2R)-azepan-2-yl]-2-(methyliminomethyl)penta-2,4-dien-1-ol?
The canonical SMILES for (1S,2E)-1-[(2R)-azepan-2-yl]-2-(methyliminomethyl)penta-2,4-dien-1-ol is C=C/C=C(\C=N\C)[C@H](O)[C@H]1CCCCCN1.
What is the InChIKey of (1S,2E)-1-[(2R)-azepan-2-yl]-2-(methyliminomethyl)penta-2,4-dien-1-ol?
The InChIKey is OEMRNAOGXUAHLA-VJYQKWEUSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-7-11(10-14-2)13(16)12-8-5-4-6-9-15-12/h3,7,10,12-13,15-16H,1,4-6,8-9H2,2H3/b11-7+,14-10+/t12-,13+/m1/s1.
What are the key properties of (1S,2E)-1-[(2R)-azepan-2-yl]-2-(methyliminomethyl)penta-2,4-dien-1-ol?
(1S,2E)-1-[(2R)-azepan-2-yl]-2-(methyliminomethyl)penta-2,4-dien-1-ol has a molecular weight of 222.33 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E)-1-[(2R)-azepan-2-yl]-2-(methyliminomethyl)penta-2,4-dien-1-ol is sourced from PubChem (CID 167118152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).