3-(4,4-dimethylazepan-1-yl)-2-methylpropanimidamide

C12H25N3 — CID 65281491

IUPAC3-(4,4-dimethylazepan-1-yl)-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN1CCCC(C)(C)CC1
InChIInChI=1S/C12H25N3/c1-10(11(13)14)9-15-7-4-5-12(2,3)6-8-15/h10H,4-9H2,1-3H3,(H3,13,14)
InChIKeyITLHZUVZVVGREI-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.07
Rot. Bonds3

About 3-(4,4-dimethylazepan-1-yl)-2-methylpropanimidamide

3-(4,4-dimethylazepan-1-yl)-2-methylpropanimidamide (PubChem CID 65281491) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 3-(4,4-dimethylazepan-1-yl)-2-methylpropanimidamide.

Molecular Properties

Compound Name3-(4,4-dimethylazepan-1-yl)-2-methylpropanimidamide
PubChem CID65281491
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name3-(4,4-dimethylazepan-1-yl)-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN1CCCC(C)(C)CC1
InChIInChI=1S/C12H25N3/c1-10(11(13)14)9-15-7-4-5-12(2,3)6-8-15/h10H,4-9H2,1-3H3,(H3,13,14)
InChIKeyITLHZUVZVVGREI-UHFFFAOYSA-N
XLogP2.07
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-(4,4-dimethylazepan-1-yl)-2-methylpropanimidamide?
The IUPAC name of 3-(4,4-dimethylazepan-1-yl)-2-methylpropanimidamide (CID 65281491) is 3-(4,4-dimethylazepan-1-yl)-2-methylpropanimidamide.
What is the SMILES notation for 3-(4,4-dimethylazepan-1-yl)-2-methylpropanimidamide?
The canonical SMILES for 3-(4,4-dimethylazepan-1-yl)-2-methylpropanimidamide is [H]/N=C(\N)C(C)CN1CCCC(C)(C)CC1.
What is the InChIKey of 3-(4,4-dimethylazepan-1-yl)-2-methylpropanimidamide?
The InChIKey is ITLHZUVZVVGREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3/c1-10(11(13)14)9-15-7-4-5-12(2,3)6-8-15/h10H,4-9H2,1-3H3,(H3,13,14).
What are the key properties of 3-(4,4-dimethylazepan-1-yl)-2-methylpropanimidamide?
3-(4,4-dimethylazepan-1-yl)-2-methylpropanimidamide has a molecular weight of 211.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylazepan-1-yl)-2-methylpropanimidamide is sourced from PubChem (CID 65281491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).