4-(3,3-dimethylbutyl)-5-prop-1-en-2-yl-3,4-dihydro-2H-pyrrole

C13H23N — CID 126595087

IUPAC4-(3,3-dimethylbutyl)-5-prop-1-en-2-yl-3,4-dihydro-2H-pyrrole
SMILESC=C(C)C1=NCCC1CCC(C)(C)C
InChIInChI=1S/C13H23N/c1-10(2)12-11(7-9-14-12)6-8-13(3,4)5/h11H,1,6-9H2,2-5H3
InChIKeyVNRTZGJJKYEAEH-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.85
Rot. Bonds3

About 4-(3,3-dimethylbutyl)-5-prop-1-en-2-yl-3,4-dihydro-2H-pyrrole

4-(3,3-dimethylbutyl)-5-prop-1-en-2-yl-3,4-dihydro-2H-pyrrole (PubChem CID 126595087) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-5-prop-1-en-2-yl-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-5-prop-1-en-2-yl-3,4-dihydro-2H-pyrrole
PubChem CID126595087
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name4-(3,3-dimethylbutyl)-5-prop-1-en-2-yl-3,4-dihydro-2H-pyrrole
SMILESC=C(C)C1=NCCC1CCC(C)(C)C
InChIInChI=1S/C13H23N/c1-10(2)12-11(7-9-14-12)6-8-13(3,4)5/h11H,1,6-9H2,2-5H3
InChIKeyVNRTZGJJKYEAEH-UHFFFAOYSA-N
XLogP3.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-5-prop-1-en-2-yl-3,4-dihydro-2H-pyrrole?
The IUPAC name of 4-(3,3-dimethylbutyl)-5-prop-1-en-2-yl-3,4-dihydro-2H-pyrrole (CID 126595087) is 4-(3,3-dimethylbutyl)-5-prop-1-en-2-yl-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-5-prop-1-en-2-yl-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 4-(3,3-dimethylbutyl)-5-prop-1-en-2-yl-3,4-dihydro-2H-pyrrole is C=C(C)C1=NCCC1CCC(C)(C)C.
What is the InChIKey of 4-(3,3-dimethylbutyl)-5-prop-1-en-2-yl-3,4-dihydro-2H-pyrrole?
The InChIKey is VNRTZGJJKYEAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-10(2)12-11(7-9-14-12)6-8-13(3,4)5/h11H,1,6-9H2,2-5H3.
What are the key properties of 4-(3,3-dimethylbutyl)-5-prop-1-en-2-yl-3,4-dihydro-2H-pyrrole?
4-(3,3-dimethylbutyl)-5-prop-1-en-2-yl-3,4-dihydro-2H-pyrrole has a molecular weight of 193.33 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-5-prop-1-en-2-yl-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 126595087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).