4-(azepan-1-yl)-2,2-dimethylbutanimidamide

C12H25N3 — CID 65251112

IUPAC4-(azepan-1-yl)-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCN1CCCCCC1
InChIInChI=1S/C12H25N3/c1-12(2,11(13)14)7-10-15-8-5-3-4-6-9-15/h3-10H2,1-2H3,(H3,13,14)
InChIKeyHFDUXKSXBMBKIP-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.21
Rot. Bonds4

About 4-(azepan-1-yl)-2,2-dimethylbutanimidamide

4-(azepan-1-yl)-2,2-dimethylbutanimidamide (PubChem CID 65251112) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-2,2-dimethylbutanimidamide
PubChem CID65251112
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name4-(azepan-1-yl)-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCN1CCCCCC1
InChIInChI=1S/C12H25N3/c1-12(2,11(13)14)7-10-15-8-5-3-4-6-9-15/h3-10H2,1-2H3,(H3,13,14)
InChIKeyHFDUXKSXBMBKIP-UHFFFAOYSA-N
XLogP2.21
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.21
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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Related Compounds

1-(Azepan-1-yl)-2,2-dimethylpropan-1-imine
CID 63178893
5-(4-Methylazepan-1-yl)pentanimidamide
CID 63622057
4-(4-Methylazepan-1-yl)butanimidamide
CID 63624448
2,2-Dimethyl-1-(4-methylazepan-1-yl)propan-1-imine
CID 63626192
2,2-Dimethyl-1-(2-methylazepan-1-yl)propan-1-imine
CID 64161336
4-(4-Ethylazepan-1-yl)butanimidamide
CID 64356761
3-(4-Tert-butylazepan-1-yl)-2-methylpropanimidamide
CID 64356763
4-(4-Tert-butylazepan-1-yl)butanimidamide
CID 64356765
5-(4-Ethylazepan-1-yl)pentanimidamide
CID 64356950
5-(4-Tert-butylazepan-1-yl)pentanimidamide
CID 64356952
3-(4-Tert-butylazepan-1-yl)propanimidamide
CID 64357147
1-(4-Tert-butylazepan-1-yl)propan-1-imine
CID 64389377

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2,2-dimethylbutanimidamide?
The IUPAC name of 4-(azepan-1-yl)-2,2-dimethylbutanimidamide (CID 65251112) is 4-(azepan-1-yl)-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-(azepan-1-yl)-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-(azepan-1-yl)-2,2-dimethylbutanimidamide is [H]/N=C(\N)C(C)(C)CCN1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)-2,2-dimethylbutanimidamide?
The InChIKey is HFDUXKSXBMBKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3/c1-12(2,11(13)14)7-10-15-8-5-3-4-6-9-15/h3-10H2,1-2H3,(H3,13,14).
What are the key properties of 4-(azepan-1-yl)-2,2-dimethylbutanimidamide?
4-(azepan-1-yl)-2,2-dimethylbutanimidamide has a molecular weight of 211.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2,2-dimethylbutanimidamide is sourced from PubChem (CID 65251112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).