2-methyl-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine

C12H19N — CID 144607271

IUPAC2-methyl-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine
SMILESC=C/C(=C\C(=C)C)N1CCCC1C
InChIInChI=1S/C12H19N/c1-5-12(9-10(2)3)13-8-6-7-11(13)4/h5,9,11H,1-2,6-8H2,3-4H3/b12-9+
InChIKeyJDONUUFJUVBPLQ-FMIVXFBMSA-N
MW177.29 g/mol
LogP3.12
Rot. Bonds3

About 2-methyl-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine

2-methyl-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine (PubChem CID 144607271) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 2-methyl-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine.

Molecular Properties

Compound Name2-methyl-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine
PubChem CID144607271
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name2-methyl-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine
SMILESC=C/C(=C\C(=C)C)N1CCCC1C
InChIInChI=1S/C12H19N/c1-5-12(9-10(2)3)13-8-6-7-11(13)4/h5,9,11H,1-2,6-8H2,3-4H3/b12-9+
InChIKeyJDONUUFJUVBPLQ-FMIVXFBMSA-N
XLogP3.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.12
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

2-methyl-1-[(2S)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 89291831
N-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]ethenamine
CID 166869708
(2R)-1-but-1-en-2-yl-2-methylpyrrolidine
CID 134863512
methane;1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 166466257
CID 157325729
CID 157325729
(2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one
CID 142809255
ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone
CID 142572417
ethane;1-(2-methylazepan-1-yl)ethanone
CID 143677776
2-[ethenyl(methyl)amino]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 170955387
2-methyl-1-prop-1-en-2-ylazetidine
CID 147661975
2-methylpyrrolidine-1-carboximidamide
CID 60974504
(2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid
CID 11948265

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine?
The IUPAC name of 2-methyl-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine (CID 144607271) is 2-methyl-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine.
What is the SMILES notation for 2-methyl-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine?
The canonical SMILES for 2-methyl-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine is C=C/C(=C\C(=C)C)N1CCCC1C.
What is the InChIKey of 2-methyl-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine?
The InChIKey is JDONUUFJUVBPLQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H19N/c1-5-12(9-10(2)3)13-8-6-7-11(13)4/h5,9,11H,1-2,6-8H2,3-4H3/b12-9+.
What are the key properties of 2-methyl-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine?
2-methyl-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine has a molecular weight of 177.29 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyrrolidine is sourced from PubChem (CID 144607271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).