2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-(2-methoxyethyl)ethanamine

C13H22N2O — CID 142861949

IUPAC2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-(2-methoxyethyl)ethanamine
SMILESC/C=c1/c(CCNCCOC)c[nH]/c1=C/C
InChIInChI=1S/C13H22N2O/c1-4-12-11(10-15-13(12)5-2)6-7-14-8-9-16-3/h4-5,10,14-15H,6-9H2,1-3H3/b12-4-,13-5+
InChIKeyAXIZZMMLVOTWDN-JBWWEBJPSA-N
MW222.33 g/mol
LogP0.39
Rot. Bonds6

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

2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-(2-methoxyethyl)ethanamine (PubChem CID 142861949) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-(2-methoxyethyl)ethanamine.

Molecular Properties

Compound Name2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-(2-methoxyethyl)ethanamine
PubChem CID142861949
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-(2-methoxyethyl)ethanamine
SMILESC/C=c1/c(CCNCCOC)c[nH]/c1=C/C
InChIInChI=1S/C13H22N2O/c1-4-12-11(10-15-13(12)5-2)6-7-14-8-9-16-3/h4-5,10,14-15H,6-9H2,1-3H3/b12-4-,13-5+
InChIKeyAXIZZMMLVOTWDN-JBWWEBJPSA-N
XLogP0.39
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(Dimethylamino)methyl]-1-(2-methoxyethyl)-5,6-dihydroindol-6-amine
CID 70930073
(3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine
CID 88899433
(E,2Z)-1-N-(2-methoxyethyl)-2-prop-2-enylidenepent-3-ene-1,3-diamine
CID 88905153
N-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine
CID 89311458
(3E)-3-(1-amino-2-methylprop-2-enylidene)-N-(3-methoxypropyl)cyclohexen-1-amine
CID 89394858
2-methyl-5-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]-1,2-dihydropyridine
CID 118423084
(4E,6E,7E,9E)-7-ethyl-9-N,4-dimethyl-6-[(Z)-2-morpholin-4-ylbut-2-enylidene]undeca-4,7,9-triene-1,9-diamine
CID 134381120
(2Z,4E)-5-N-(2-methoxyethyl)-2-N,5-N-dimethylocta-2,4-diene-2,5-diamine
CID 134406202
N-(4-methylcyclohexa-1,3-dien-1-yl)oxolan-3-amine
CID 139317312
5-ethyl-1-N-(2-methoxyethyl)-5-methylcyclohexa-1,3-diene-1,4-diamine
CID 139780446
N-(2-methoxyethyl)-N,4-dimethyl-2-(methylaminomethyl)cyclohexa-1,3-dien-1-amine
CID 142350896
acetylene;2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-(2-methoxyethyl)ethanamine
CID 142861948

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-(2-methoxyethyl)ethanamine?
The IUPAC name of 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-(2-methoxyethyl)ethanamine (CID 142861949) is 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-(2-methoxyethyl)ethanamine.
What is the SMILES notation for 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-(2-methoxyethyl)ethanamine?
The canonical SMILES for 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-(2-methoxyethyl)ethanamine is C/C=c1/c(CCNCCOC)c[nH]/c1=C/C.
What is the InChIKey of 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-(2-methoxyethyl)ethanamine?
The InChIKey is AXIZZMMLVOTWDN-JBWWEBJPSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-12-11(10-15-13(12)5-2)6-7-14-8-9-16-3/h4-5,10,14-15H,6-9H2,1-3H3/b12-4-,13-5+.
What are the key properties of 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-(2-methoxyethyl)ethanamine?
2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-(2-methoxyethyl)ethanamine has a molecular weight of 222.33 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]-N-(2-methoxyethyl)ethanamine is sourced from PubChem (CID 142861949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).