3-(3-methylbutyl)-5-prop-1-en-2-yl-2H-pyrrole

C12H19N — CID 130240016

IUPAC3-(3-methylbutyl)-5-prop-1-en-2-yl-2H-pyrrole
SMILESC=C(C)C1=NCC(CCC(C)C)=C1
InChIInChI=1S/C12H19N/c1-9(2)5-6-11-7-12(10(3)4)13-8-11/h7,9H,3,5-6,8H2,1-2,4H3
InChIKeyKDGLRVJKQKESFF-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.38
Rot. Bonds4

About 3-(3-methylbutyl)-5-prop-1-en-2-yl-2H-pyrrole

3-(3-methylbutyl)-5-prop-1-en-2-yl-2H-pyrrole (PubChem CID 130240016) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3-(3-methylbutyl)-5-prop-1-en-2-yl-2H-pyrrole.

Molecular Properties

Compound Name3-(3-methylbutyl)-5-prop-1-en-2-yl-2H-pyrrole
PubChem CID130240016
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3-(3-methylbutyl)-5-prop-1-en-2-yl-2H-pyrrole
SMILESC=C(C)C1=NCC(CCC(C)C)=C1
InChIInChI=1S/C12H19N/c1-9(2)5-6-11-7-12(10(3)4)13-8-11/h7,9H,3,5-6,8H2,1-2,4H3
InChIKeyKDGLRVJKQKESFF-UHFFFAOYSA-N
XLogP3.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Lanopylin A2
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(4Z)-5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole
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5-Methyl-4-(17-methyloctadec-12-enylidene)-2,3-dihydropyrrole
CID 72957572
CID 101409054
CID 101409054
3-methyl-5-penta-1,3-dienyl-3,4-dihydro-2H-pyrrole
CID 162856209
4-ethyl-5-(2-fluoropropan-2-yl)-2H-pyrrole
CID 154987793
5-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrrole
CID 10057693
(4Z,9Z)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole
CID 11298264
5-Ethenyl-4-ethylidene-2,3-dihydropyrrole
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(3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole
CID 102274163

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-5-prop-1-en-2-yl-2H-pyrrole?
The IUPAC name of 3-(3-methylbutyl)-5-prop-1-en-2-yl-2H-pyrrole (CID 130240016) is 3-(3-methylbutyl)-5-prop-1-en-2-yl-2H-pyrrole.
What is the SMILES notation for 3-(3-methylbutyl)-5-prop-1-en-2-yl-2H-pyrrole?
The canonical SMILES for 3-(3-methylbutyl)-5-prop-1-en-2-yl-2H-pyrrole is C=C(C)C1=NCC(CCC(C)C)=C1.
What is the InChIKey of 3-(3-methylbutyl)-5-prop-1-en-2-yl-2H-pyrrole?
The InChIKey is KDGLRVJKQKESFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-9(2)5-6-11-7-12(10(3)4)13-8-11/h7,9H,3,5-6,8H2,1-2,4H3.
What are the key properties of 3-(3-methylbutyl)-5-prop-1-en-2-yl-2H-pyrrole?
3-(3-methylbutyl)-5-prop-1-en-2-yl-2H-pyrrole has a molecular weight of 177.29 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-5-prop-1-en-2-yl-2H-pyrrole is sourced from PubChem (CID 130240016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).