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

C15H31N3 — CID 65252408

IUPAC2,2-dimethyl-4-(4-propylazepan-1-yl)butanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCN1CCCC(CCC)CC1
InChIInChI=1S/C15H31N3/c1-4-6-13-7-5-10-18(11-8-13)12-9-15(2,3)14(16)17/h13H,4-12H2,1-3H3,(H3,16,17)
InChIKeyYICSHGQZZXNBPC-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.24
Rot. Bonds6

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

2,2-dimethyl-4-(4-propylazepan-1-yl)butanimidamide (PubChem CID 65252408) has the molecular formula C15H31N3 and a molecular weight of 253.43 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-propylazepan-1-yl)butanimidamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-propylazepan-1-yl)butanimidamide
PubChem CID65252408
Molecular FormulaC15H31N3
Molecular Weight253.43 g/mol
Exact Mass253.25
IUPAC Name2,2-dimethyl-4-(4-propylazepan-1-yl)butanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCN1CCCC(CCC)CC1
InChIInChI=1S/C15H31N3/c1-4-6-13-7-5-10-18(11-8-13)12-9-15(2,3)14(16)17/h13H,4-12H2,1-3H3,(H3,16,17)
InChIKeyYICSHGQZZXNBPC-UHFFFAOYSA-N
XLogP3.24
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.24
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-propylazepan-1-yl)butanimidamide?
The IUPAC name of 2,2-dimethyl-4-(4-propylazepan-1-yl)butanimidamide (CID 65252408) is 2,2-dimethyl-4-(4-propylazepan-1-yl)butanimidamide.
What is the SMILES notation for 2,2-dimethyl-4-(4-propylazepan-1-yl)butanimidamide?
The canonical SMILES for 2,2-dimethyl-4-(4-propylazepan-1-yl)butanimidamide is [H]/N=C(\N)C(C)(C)CCN1CCCC(CCC)CC1.
What is the InChIKey of 2,2-dimethyl-4-(4-propylazepan-1-yl)butanimidamide?
The InChIKey is YICSHGQZZXNBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3/c1-4-6-13-7-5-10-18(11-8-13)12-9-15(2,3)14(16)17/h13H,4-12H2,1-3H3,(H3,16,17).
What are the key properties of 2,2-dimethyl-4-(4-propylazepan-1-yl)butanimidamide?
2,2-dimethyl-4-(4-propylazepan-1-yl)butanimidamide has a molecular weight of 253.43 g/mol, XLogP of 3.24, 6 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-propylazepan-1-yl)butanimidamide is sourced from PubChem (CID 65252408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).