1,4-dimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-2,3-dihydropyrrole;ethane

C13H23N — CID 178086643

IUPAC1,4-dimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-2,3-dihydropyrrole;ethane
SMILESC=C/C(C)=C\C1=C(C)CCN1C.CC
InChIInChI=1S/C11H17N.C2H6/c1-5-9(2)8-11-10(3)6-7-12(11)4;1-2/h5,8H,1,6-7H2,2-4H3;1-2H3/b9-8-;
InChIKeyVOGITLDGXKKAOE-UOQXYWCXSA-N
MW193.33 g/mol
LogP3.75
Rot. Bonds2

About 1,4-dimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-2,3-dihydropyrrole;ethane

1,4-dimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-2,3-dihydropyrrole;ethane (PubChem CID 178086643) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 1,4-dimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-2,3-dihydropyrrole;ethane.

Molecular Properties

Compound Name1,4-dimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-2,3-dihydropyrrole;ethane
PubChem CID178086643
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name1,4-dimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-2,3-dihydropyrrole;ethane
SMILESC=C/C(C)=C\C1=C(C)CCN1C.CC
InChIInChI=1S/C11H17N.C2H6/c1-5-9(2)8-11-10(3)6-7-12(11)4;1-2/h5,8H,1,6-7H2,2-4H3;1-2H3/b9-8-;
InChIKeyVOGITLDGXKKAOE-UOQXYWCXSA-N
XLogP3.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Pentalene, 1,3-bis(dimethylamino)-
CID 139825
Magnesidin
CID 139589189
Ethanamine, 1-(2,4-cyclopentadien-1-ylidene)-N,N-dimethyl-
CID 585126
1-(1-Cyclopenta-2,4-dien-1-ylidenepropyl)piperidine
CID 134982821
Dimethylaminofulvene
CID 90007951
N-(dimethyloctadienyl)diethylamine
CID 129811778
3,5-dimethyl-N-butylpyridine
CID 141135275
6-Fluoro-1-methyl-2,3,6,7-tetrahydroindole
CID 89202987
(3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene
CID 89299112
2-N-(2-fluoroethyl)-2-N-hexa-3,5-dien-3-yl-6-N,6-N,3-trimethylhepta-1,3,5-triene-2,6-diamine
CID 123501893
(3E,5Z)-N-butyl-3-fluoro-N-methyl-2-methylidenehepta-3,5-dien-1-amine
CID 144347511
(3Z)-N-(2,2-difluorobutyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane
CID 144717287

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-2,3-dihydropyrrole;ethane?
The IUPAC name of 1,4-dimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-2,3-dihydropyrrole;ethane (CID 178086643) is 1,4-dimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-2,3-dihydropyrrole;ethane.
What is the SMILES notation for 1,4-dimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-2,3-dihydropyrrole;ethane?
The canonical SMILES for 1,4-dimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-2,3-dihydropyrrole;ethane is C=C/C(C)=C\C1=C(C)CCN1C.CC.
What is the InChIKey of 1,4-dimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-2,3-dihydropyrrole;ethane?
The InChIKey is VOGITLDGXKKAOE-UOQXYWCXSA-N. The full InChI is InChI=1S/C11H17N.C2H6/c1-5-9(2)8-11-10(3)6-7-12(11)4;1-2/h5,8H,1,6-7H2,2-4H3;1-2H3/b9-8-;.
What are the key properties of 1,4-dimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-2,3-dihydropyrrole;ethane?
1,4-dimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-2,3-dihydropyrrole;ethane has a molecular weight of 193.33 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-2,3-dihydropyrrole;ethane is sourced from PubChem (CID 178086643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).