(1E)-1-[1-(2-methoxyethyl)-5-methyl-2,3-dihydropyrrol-4-yl]buta-1,3-dien-2-amine

C12H20N2O — CID 163475117

IUPAC(1E)-1-[1-(2-methoxyethyl)-5-methyl-2,3-dihydropyrrol-4-yl]buta-1,3-dien-2-amine
SMILESC=C/C(N)=C\C1=C(C)N(CCOC)CC1
InChIInChI=1S/C12H20N2O/c1-4-12(13)9-11-5-6-14(10(11)2)7-8-15-3/h4,9H,1,5-8,13H2,2-3H3/b12-9+
InChIKeyBZUDGCYTYTZVGM-FMIVXFBMSA-N
MW208.30 g/mol
LogP1.64
Rot. Bonds5

About (1E)-1-[1-(2-methoxyethyl)-5-methyl-2,3-dihydropyrrol-4-yl]buta-1,3-dien-2-amine

(1E)-1-[1-(2-methoxyethyl)-5-methyl-2,3-dihydropyrrol-4-yl]buta-1,3-dien-2-amine (PubChem CID 163475117) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is (1E)-1-[1-(2-methoxyethyl)-5-methyl-2,3-dihydropyrrol-4-yl]buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(1E)-1-[1-(2-methoxyethyl)-5-methyl-2,3-dihydropyrrol-4-yl]buta-1,3-dien-2-amine
PubChem CID163475117
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name(1E)-1-[1-(2-methoxyethyl)-5-methyl-2,3-dihydropyrrol-4-yl]buta-1,3-dien-2-amine
SMILESC=C/C(N)=C\C1=C(C)N(CCOC)CC1
InChIInChI=1S/C12H20N2O/c1-4-12(13)9-11-5-6-14(10(11)2)7-8-15-3/h4,9H,1,5-8,13H2,2-3H3/b12-9+
InChIKeyBZUDGCYTYTZVGM-FMIVXFBMSA-N
XLogP1.64
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[1-(2-methoxyethyl)-5-methyl-2,3-dihydropyrrol-4-yl]buta-1,3-dien-2-amine?
The IUPAC name of (1E)-1-[1-(2-methoxyethyl)-5-methyl-2,3-dihydropyrrol-4-yl]buta-1,3-dien-2-amine (CID 163475117) is (1E)-1-[1-(2-methoxyethyl)-5-methyl-2,3-dihydropyrrol-4-yl]buta-1,3-dien-2-amine.
What is the SMILES notation for (1E)-1-[1-(2-methoxyethyl)-5-methyl-2,3-dihydropyrrol-4-yl]buta-1,3-dien-2-amine?
The canonical SMILES for (1E)-1-[1-(2-methoxyethyl)-5-methyl-2,3-dihydropyrrol-4-yl]buta-1,3-dien-2-amine is C=C/C(N)=C\C1=C(C)N(CCOC)CC1.
What is the InChIKey of (1E)-1-[1-(2-methoxyethyl)-5-methyl-2,3-dihydropyrrol-4-yl]buta-1,3-dien-2-amine?
The InChIKey is BZUDGCYTYTZVGM-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H20N2O/c1-4-12(13)9-11-5-6-14(10(11)2)7-8-15-3/h4,9H,1,5-8,13H2,2-3H3/b12-9+.
What are the key properties of (1E)-1-[1-(2-methoxyethyl)-5-methyl-2,3-dihydropyrrol-4-yl]buta-1,3-dien-2-amine?
(1E)-1-[1-(2-methoxyethyl)-5-methyl-2,3-dihydropyrrol-4-yl]buta-1,3-dien-2-amine has a molecular weight of 208.30 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[1-(2-methoxyethyl)-5-methyl-2,3-dihydropyrrol-4-yl]buta-1,3-dien-2-amine is sourced from PubChem (CID 163475117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).