N'-[(5S)-5-amino-6-hydroxy-6-(oxolan-2-yl)hexyl]ethanimidamide

C12H25N3O2 — CID 20638026

IUPACN'-[(5S)-5-amino-6-hydroxy-6-(oxolan-2-yl)hexyl]ethanimidamide
SMILESC/C(N)=N\CCCC[C@H](N)C(O)C1CCCO1
InChIInChI=1S/C12H25N3O2/c1-9(13)15-7-3-2-5-10(14)12(16)11-6-4-8-17-11/h10-12,16H,2-8,14H2,1H3,(H2,13,15)/t10-,11?,12?/m0/s1
InChIKeyBMTYEJPNGNJVPV-UNXYVOJBSA-N
MW243.35 g/mol
LogP0.40
Rot. Bonds7

About N'-[(5S)-5-amino-6-hydroxy-6-(oxolan-2-yl)hexyl]ethanimidamide

N'-[(5S)-5-amino-6-hydroxy-6-(oxolan-2-yl)hexyl]ethanimidamide (PubChem CID 20638026) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is N'-[(5S)-5-amino-6-hydroxy-6-(oxolan-2-yl)hexyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(5S)-5-amino-6-hydroxy-6-(oxolan-2-yl)hexyl]ethanimidamide
PubChem CID20638026
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC NameN'-[(5S)-5-amino-6-hydroxy-6-(oxolan-2-yl)hexyl]ethanimidamide
SMILESC/C(N)=N\CCCC[C@H](N)C(O)C1CCCO1
InChIInChI=1S/C12H25N3O2/c1-9(13)15-7-3-2-5-10(14)12(16)11-6-4-8-17-11/h10-12,16H,2-8,14H2,1H3,(H2,13,15)/t10-,11?,12?/m0/s1
InChIKeyBMTYEJPNGNJVPV-UNXYVOJBSA-N
XLogP0.40
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(5S)-5-amino-6-hydroxy-6-(oxolan-2-yl)hexyl]ethanimidamide?
The IUPAC name of N'-[(5S)-5-amino-6-hydroxy-6-(oxolan-2-yl)hexyl]ethanimidamide (CID 20638026) is N'-[(5S)-5-amino-6-hydroxy-6-(oxolan-2-yl)hexyl]ethanimidamide.
What is the SMILES notation for N'-[(5S)-5-amino-6-hydroxy-6-(oxolan-2-yl)hexyl]ethanimidamide?
The canonical SMILES for N'-[(5S)-5-amino-6-hydroxy-6-(oxolan-2-yl)hexyl]ethanimidamide is C/C(N)=N\CCCC[C@H](N)C(O)C1CCCO1.
What is the InChIKey of N'-[(5S)-5-amino-6-hydroxy-6-(oxolan-2-yl)hexyl]ethanimidamide?
The InChIKey is BMTYEJPNGNJVPV-UNXYVOJBSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-9(13)15-7-3-2-5-10(14)12(16)11-6-4-8-17-11/h10-12,16H,2-8,14H2,1H3,(H2,13,15)/t10-,11?,12?/m0/s1.
What are the key properties of N'-[(5S)-5-amino-6-hydroxy-6-(oxolan-2-yl)hexyl]ethanimidamide?
N'-[(5S)-5-amino-6-hydroxy-6-(oxolan-2-yl)hexyl]ethanimidamide has a molecular weight of 243.35 g/mol, XLogP of 0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5S)-5-amino-6-hydroxy-6-(oxolan-2-yl)hexyl]ethanimidamide is sourced from PubChem (CID 20638026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).