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

C11H23N3O — CID 116635005

IUPAC3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN1CCCCCC1CO
InChIInChI=1S/C11H23N3O/c1-9(11(12)13)7-14-6-4-2-3-5-10(14)8-15/h9-10,15H,2-8H2,1H3,(H3,12,13)
InChIKeyPJGWNMNXARJBPZ-UHFFFAOYSA-N
MW213.32 g/mol
LogP0.80
Rot. Bonds4

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

3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanimidamide (PubChem CID 116635005) has the molecular formula C11H23N3O and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanimidamide
PubChem CID116635005
Molecular FormulaC11H23N3O
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN1CCCCCC1CO
InChIInChI=1S/C11H23N3O/c1-9(11(12)13)7-14-6-4-2-3-5-10(14)8-15/h9-10,15H,2-8H2,1H3,(H3,12,13)
InChIKeyPJGWNMNXARJBPZ-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
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-N'-hydroxy-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide
CID 103370223
3,3,3-Trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide
CID 103370835
3-[2-(2-Hydroxyethyl)piperidin-1-yl]-2-methylpropanimidamide
CID 43368014
3-[2-(Hydroxymethyl)piperidin-1-yl]-2-methylpropanimidamide
CID 61406961
3-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]-2-methylpropanimidamide
CID 62468814
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-4-[2-(hydroxymethyl)azepan-1-yl]butanimidamide
CID 104891517
N'-hydroxy-3-[2-(hydroxymethyl)azepan-1-yl]butanimidamide
CID 104891518
N'-hydroxy-5-[2-(hydroxymethyl)azepan-1-yl]pentanimidamide
CID 104891519
N'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]propanimidamide
CID 104891522
N'-hydroxy-2-[2-(hydroxymethyl)azepan-1-yl]butanimidamide
CID 104891523

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanimidamide?
The IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanimidamide (CID 116635005) is 3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanimidamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanimidamide?
The canonical SMILES for 3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanimidamide is [H]/N=C(\N)C(C)CN1CCCCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanimidamide?
The InChIKey is PJGWNMNXARJBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O/c1-9(11(12)13)7-14-6-4-2-3-5-10(14)8-15/h9-10,15H,2-8H2,1H3,(H3,12,13).
What are the key properties of 3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanimidamide?
3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanimidamide has a molecular weight of 213.32 g/mol, XLogP of 0.80, 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]-2-methylpropanimidamide is sourced from PubChem (CID 116635005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).