2-methylbutane;N'-(2-methylpropyl)ethanimidamide;5-(2-methylpropyl)-3H-pyrrole

C19H39N3 — CID 164952304

IUPAC2-methylbutane;N'-(2-methylpropyl)ethanimidamide;5-(2-methylpropyl)-3H-pyrrole
SMILESC/C(N)=N\CC(C)C.CC(C)CC1=CCC=N1.CCC(C)C
InChIInChI=1S/C8H13N.C6H14N2.C5H12/c1-7(2)6-8-4-3-5-9-8;1-5(2)4-8-6(3)7;1-4-5(2)3/h4-5,7H,3,6H2,1-2H3;5H,4H2,1-3H3,(H2,7,8);5H,4H2,1-3H3
InChIKeyARXWPHNXRVPFDL-UHFFFAOYSA-N
MW309.54 g/mol
LogP5.46
Rot. Bonds5

About 2-methylbutane;N'-(2-methylpropyl)ethanimidamide;5-(2-methylpropyl)-3H-pyrrole

2-methylbutane;N'-(2-methylpropyl)ethanimidamide;5-(2-methylpropyl)-3H-pyrrole (PubChem CID 164952304) has the molecular formula C19H39N3 and a molecular weight of 309.54 g/mol. Its IUPAC name is 2-methylbutane;N'-(2-methylpropyl)ethanimidamide;5-(2-methylpropyl)-3H-pyrrole.

Molecular Properties

Compound Name2-methylbutane;N'-(2-methylpropyl)ethanimidamide;5-(2-methylpropyl)-3H-pyrrole
PubChem CID164952304
Molecular FormulaC19H39N3
Molecular Weight309.54 g/mol
Exact Mass309.31
IUPAC Name2-methylbutane;N'-(2-methylpropyl)ethanimidamide;5-(2-methylpropyl)-3H-pyrrole
SMILESC/C(N)=N\CC(C)C.CC(C)CC1=CCC=N1.CCC(C)C
InChIInChI=1S/C8H13N.C6H14N2.C5H12/c1-7(2)6-8-4-3-5-9-8;1-5(2)4-8-6(3)7;1-4-5(2)3/h4-5,7H,3,6H2,1-2H3;5H,4H2,1-3H3,(H2,7,8);5H,4H2,1-3H3
InChIKeyARXWPHNXRVPFDL-UHFFFAOYSA-N
XLogP5.46
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
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-methylbutane;N'-(2-methylpropyl)ethanimidamide;5-(2-methylpropyl)-3H-pyrrole?
The IUPAC name of 2-methylbutane;N'-(2-methylpropyl)ethanimidamide;5-(2-methylpropyl)-3H-pyrrole (CID 164952304) is 2-methylbutane;N'-(2-methylpropyl)ethanimidamide;5-(2-methylpropyl)-3H-pyrrole.
What is the SMILES notation for 2-methylbutane;N'-(2-methylpropyl)ethanimidamide;5-(2-methylpropyl)-3H-pyrrole?
The canonical SMILES for 2-methylbutane;N'-(2-methylpropyl)ethanimidamide;5-(2-methylpropyl)-3H-pyrrole is C/C(N)=N\CC(C)C.CC(C)CC1=CCC=N1.CCC(C)C.
What is the InChIKey of 2-methylbutane;N'-(2-methylpropyl)ethanimidamide;5-(2-methylpropyl)-3H-pyrrole?
The InChIKey is ARXWPHNXRVPFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.C6H14N2.C5H12/c1-7(2)6-8-4-3-5-9-8;1-5(2)4-8-6(3)7;1-4-5(2)3/h4-5,7H,3,6H2,1-2H3;5H,4H2,1-3H3,(H2,7,8);5H,4H2,1-3H3.
What are the key properties of 2-methylbutane;N'-(2-methylpropyl)ethanimidamide;5-(2-methylpropyl)-3H-pyrrole?
2-methylbutane;N'-(2-methylpropyl)ethanimidamide;5-(2-methylpropyl)-3H-pyrrole has a molecular weight of 309.54 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane;N'-(2-methylpropyl)ethanimidamide;5-(2-methylpropyl)-3H-pyrrole is sourced from PubChem (CID 164952304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).