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

C12H25N3O — CID 116635000

IUPAC3-[2-(hydroxymethyl)azepan-1-yl]pentanimidamide
SMILES[H]/N=C(\N)CC(CC)N1CCCCCC1CO
InChIInChI=1S/C12H25N3O/c1-2-10(8-12(13)14)15-7-5-3-4-6-11(15)9-16/h10-11,16H,2-9H2,1H3,(H3,13,14)
InChIKeySCJBXTKICCRJAW-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.33
Rot. Bonds5

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

3-[2-(hydroxymethyl)azepan-1-yl]pentanimidamide (PubChem CID 116635000) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)azepan-1-yl]pentanimidamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)azepan-1-yl]pentanimidamide
PubChem CID116635000
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name3-[2-(hydroxymethyl)azepan-1-yl]pentanimidamide
SMILES[H]/N=C(\N)CC(CC)N1CCCCCC1CO
InChIInChI=1S/C12H25N3O/c1-2-10(8-12(13)14)15-7-5-3-4-6-11(15)9-16/h10-11,16H,2-9H2,1H3,(H3,13,14)
InChIKeySCJBXTKICCRJAW-UHFFFAOYSA-N
XLogP1.33
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.33
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]pentanimidamide?
The IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]pentanimidamide (CID 116635000) is 3-[2-(hydroxymethyl)azepan-1-yl]pentanimidamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)azepan-1-yl]pentanimidamide?
The canonical SMILES for 3-[2-(hydroxymethyl)azepan-1-yl]pentanimidamide is [H]/N=C(\N)CC(CC)N1CCCCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)azepan-1-yl]pentanimidamide?
The InChIKey is SCJBXTKICCRJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-2-10(8-12(13)14)15-7-5-3-4-6-11(15)9-16/h10-11,16H,2-9H2,1H3,(H3,13,14).
What are the key properties of 3-[2-(hydroxymethyl)azepan-1-yl]pentanimidamide?
3-[2-(hydroxymethyl)azepan-1-yl]pentanimidamide has a molecular weight of 227.35 g/mol, XLogP of 1.33, 5 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]pentanimidamide is sourced from PubChem (CID 116635000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).