2,2-dimethyl-4-(4-methylazepan-1-yl)butanimidamide

C13H27N3 — CID 65252556

IUPAC2,2-dimethyl-4-(4-methylazepan-1-yl)butanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCN1CCCC(C)CC1
InChIInChI=1S/C13H27N3/c1-11-5-4-8-16(9-6-11)10-7-13(2,3)12(14)15/h11H,4-10H2,1-3H3,(H3,14,15)
InChIKeyNETMNKPYMMNZJG-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.46
Rot. Bonds4

About 2,2-dimethyl-4-(4-methylazepan-1-yl)butanimidamide

2,2-dimethyl-4-(4-methylazepan-1-yl)butanimidamide (PubChem CID 65252556) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-methylazepan-1-yl)butanimidamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-methylazepan-1-yl)butanimidamide
PubChem CID65252556
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name2,2-dimethyl-4-(4-methylazepan-1-yl)butanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCN1CCCC(C)CC1
InChIInChI=1S/C13H27N3/c1-11-5-4-8-16(9-6-11)10-7-13(2,3)12(14)15/h11H,4-10H2,1-3H3,(H3,14,15)
InChIKeyNETMNKPYMMNZJG-UHFFFAOYSA-N
XLogP2.46
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.46
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 2,2-dimethyl-4-(4-methylazepan-1-yl)butanimidamide?
The IUPAC name of 2,2-dimethyl-4-(4-methylazepan-1-yl)butanimidamide (CID 65252556) is 2,2-dimethyl-4-(4-methylazepan-1-yl)butanimidamide.
What is the SMILES notation for 2,2-dimethyl-4-(4-methylazepan-1-yl)butanimidamide?
The canonical SMILES for 2,2-dimethyl-4-(4-methylazepan-1-yl)butanimidamide is [H]/N=C(\N)C(C)(C)CCN1CCCC(C)CC1.
What is the InChIKey of 2,2-dimethyl-4-(4-methylazepan-1-yl)butanimidamide?
The InChIKey is NETMNKPYMMNZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-11-5-4-8-16(9-6-11)10-7-13(2,3)12(14)15/h11H,4-10H2,1-3H3,(H3,14,15).
What are the key properties of 2,2-dimethyl-4-(4-methylazepan-1-yl)butanimidamide?
2,2-dimethyl-4-(4-methylazepan-1-yl)butanimidamide has a molecular weight of 225.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-methylazepan-1-yl)butanimidamide is sourced from PubChem (CID 65252556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).