3-but-1-en-2-yl-5-(2,2-dimethylpentan-3-yl)-3,4-dihydro-2H-pyrrole

C15H27N — CID 175612455

IUPAC3-but-1-en-2-yl-5-(2,2-dimethylpentan-3-yl)-3,4-dihydro-2H-pyrrole
SMILESC=C(CC)C1CN=C(C(CC)C(C)(C)C)C1
InChIInChI=1S/C15H27N/c1-7-11(3)12-9-14(16-10-12)13(8-2)15(4,5)6/h12-13H,3,7-10H2,1-2,4-6H3
InChIKeyNZWNINMJCANMRM-UHFFFAOYSA-N
MW221.39 g/mol
LogP4.49
Rot. Bonds4

About 3-but-1-en-2-yl-5-(2,2-dimethylpentan-3-yl)-3,4-dihydro-2H-pyrrole

3-but-1-en-2-yl-5-(2,2-dimethylpentan-3-yl)-3,4-dihydro-2H-pyrrole (PubChem CID 175612455) has the molecular formula C15H27N and a molecular weight of 221.39 g/mol. Its IUPAC name is 3-but-1-en-2-yl-5-(2,2-dimethylpentan-3-yl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name3-but-1-en-2-yl-5-(2,2-dimethylpentan-3-yl)-3,4-dihydro-2H-pyrrole
PubChem CID175612455
Molecular FormulaC15H27N
Molecular Weight221.39 g/mol
Exact Mass221.21
IUPAC Name3-but-1-en-2-yl-5-(2,2-dimethylpentan-3-yl)-3,4-dihydro-2H-pyrrole
SMILESC=C(CC)C1CN=C(C(CC)C(C)(C)C)C1
InChIInChI=1S/C15H27N/c1-7-11(3)12-9-14(16-10-12)13(8-2)15(4,5)6/h12-13H,3,7-10H2,1-2,4-6H3
InChIKeyNZWNINMJCANMRM-UHFFFAOYSA-N
XLogP4.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-but-1-en-2-yl-5-(2,2-dimethylpentan-3-yl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 3-but-1-en-2-yl-5-(2,2-dimethylpentan-3-yl)-3,4-dihydro-2H-pyrrole (CID 175612455) is 3-but-1-en-2-yl-5-(2,2-dimethylpentan-3-yl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 3-but-1-en-2-yl-5-(2,2-dimethylpentan-3-yl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 3-but-1-en-2-yl-5-(2,2-dimethylpentan-3-yl)-3,4-dihydro-2H-pyrrole is C=C(CC)C1CN=C(C(CC)C(C)(C)C)C1.
What is the InChIKey of 3-but-1-en-2-yl-5-(2,2-dimethylpentan-3-yl)-3,4-dihydro-2H-pyrrole?
The InChIKey is NZWNINMJCANMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N/c1-7-11(3)12-9-14(16-10-12)13(8-2)15(4,5)6/h12-13H,3,7-10H2,1-2,4-6H3.
What are the key properties of 3-but-1-en-2-yl-5-(2,2-dimethylpentan-3-yl)-3,4-dihydro-2H-pyrrole?
3-but-1-en-2-yl-5-(2,2-dimethylpentan-3-yl)-3,4-dihydro-2H-pyrrole has a molecular weight of 221.39 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-en-2-yl-5-(2,2-dimethylpentan-3-yl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 175612455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).