3-[2-(hydroxymethyl)azepan-1-yl]butanimidamide

C11H23N3O — CID 116635002

IUPAC3-[2-(hydroxymethyl)azepan-1-yl]butanimidamide
SMILES[H]/N=C(\N)CC(C)N1CCCCCC1CO
InChIInChI=1S/C11H23N3O/c1-9(7-11(12)13)14-6-4-2-3-5-10(14)8-15/h9-10,15H,2-8H2,1H3,(H3,12,13)
InChIKeyCJNXIYIKJGFCRW-UHFFFAOYSA-N
MW213.32 g/mol
LogP0.94
Rot. Bonds4

About 3-[2-(hydroxymethyl)azepan-1-yl]butanimidamide

3-[2-(hydroxymethyl)azepan-1-yl]butanimidamide (PubChem CID 116635002) has the molecular formula C11H23N3O and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)azepan-1-yl]butanimidamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)azepan-1-yl]butanimidamide
PubChem CID116635002
Molecular FormulaC11H23N3O
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name3-[2-(hydroxymethyl)azepan-1-yl]butanimidamide
SMILES[H]/N=C(\N)CC(C)N1CCCCCC1CO
InChIInChI=1S/C11H23N3O/c1-9(7-11(12)13)14-6-4-2-3-5-10(14)8-15/h9-10,15H,2-8H2,1H3,(H3,12,13)
InChIKeyCJNXIYIKJGFCRW-UHFFFAOYSA-N
XLogP0.94
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-Trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide
CID 103370835
3-[2-(2-Hydroxyethyl)piperidin-1-yl]pentanimidamide
CID 43368010
3-[2-(2-Hydroxyethyl)piperidin-1-yl]butanimidamide
CID 60914694
3-[2-(Hydroxymethyl)piperidin-1-yl]propanimidamide
CID 61406915
3-[2-(Hydroxymethyl)piperidin-1-yl]pentanimidamide
CID 61406960
3-[2-(Hydroxymethyl)piperidin-1-yl]butanimidamide
CID 61406962
3-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]pentanimidamide
CID 62468813
3-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]butanimidamide
CID 62468815
N'-hydroxy-3-[2-(hydroxymethyl)azepan-1-yl]propanimidamide
CID 104891514
N'-hydroxy-3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanimidamide
CID 104891515
N'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]ethanimidamide
CID 104891516
N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]butanimidamide
CID 104891517

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]butanimidamide?
The IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]butanimidamide (CID 116635002) is 3-[2-(hydroxymethyl)azepan-1-yl]butanimidamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)azepan-1-yl]butanimidamide?
The canonical SMILES for 3-[2-(hydroxymethyl)azepan-1-yl]butanimidamide is [H]/N=C(\N)CC(C)N1CCCCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)azepan-1-yl]butanimidamide?
The InChIKey is CJNXIYIKJGFCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O/c1-9(7-11(12)13)14-6-4-2-3-5-10(14)8-15/h9-10,15H,2-8H2,1H3,(H3,12,13).
What are the key properties of 3-[2-(hydroxymethyl)azepan-1-yl]butanimidamide?
3-[2-(hydroxymethyl)azepan-1-yl]butanimidamide has a molecular weight of 213.32 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)azepan-1-yl]butanimidamide is sourced from PubChem (CID 116635002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).