2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-methylethanamine;methane

C12H22N2 — CID 142112924

IUPAC2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-methylethanamine;methane
SMILESC.C/C=c1/c(CCNC)c[nH]/c1=C/C
InChIInChI=1S/C11H18N2.CH4/c1-4-10-9(6-7-12-3)8-13-11(10)5-2;/h4-5,8,12-13H,6-7H2,1-3H3;1H4/b10-4-,11-5+;
InChIKeyJPJKRCBPRXLKJX-FPLJSXGOSA-N
MW194.32 g/mol
LogP1.01
Rot. Bonds3

About 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-methylethanamine;methane

2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-methylethanamine;methane (PubChem CID 142112924) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-methylethanamine;methane.

Molecular Properties

Compound Name2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-methylethanamine;methane
PubChem CID142112924
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-methylethanamine;methane
SMILESC.C/C=c1/c(CCNC)c[nH]/c1=C/C
InChIInChI=1S/C11H18N2.CH4/c1-4-10-9(6-7-12-3)8-13-11(10)5-2;/h4-5,8,12-13H,6-7H2,1-3H3;1H4/b10-4-,11-5+;
InChIKeyJPJKRCBPRXLKJX-FPLJSXGOSA-N
XLogP1.01
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-methylethanamine;methane?
The IUPAC name of 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-methylethanamine;methane (CID 142112924) is 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-methylethanamine;methane.
What is the SMILES notation for 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-methylethanamine;methane?
The canonical SMILES for 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-methylethanamine;methane is C.C/C=c1/c(CCNC)c[nH]/c1=C/C.
What is the InChIKey of 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-methylethanamine;methane?
The InChIKey is JPJKRCBPRXLKJX-FPLJSXGOSA-N. The full InChI is InChI=1S/C11H18N2.CH4/c1-4-10-9(6-7-12-3)8-13-11(10)5-2;/h4-5,8,12-13H,6-7H2,1-3H3;1H4/b10-4-,11-5+;.
What are the key properties of 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-methylethanamine;methane?
2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-methylethanamine;methane has a molecular weight of 194.32 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-methylethanamine;methane is sourced from PubChem (CID 142112924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).