N-[(1E)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]buta-1,3-dienyl]propan-2-imine

C13H22N2 — CID 135162573

IUPACN-[(1E)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]buta-1,3-dienyl]propan-2-imine
SMILESC=C/C(=C\N=C(C)C)CN1CC[C@H](C)C1
InChIInChI=1S/C13H22N2/c1-5-13(8-14-11(2)3)10-15-7-6-12(4)9-15/h5,8,12H,1,6-7,9-10H2,2-4H3/b13-8+/t12-/m0/s1
InChIKeyRXAUURIESAEVOJ-OXBCTQFSSA-N
MW206.33 g/mol
LogP2.88
Rot. Bonds4

About N-[(1E)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]buta-1,3-dienyl]propan-2-imine

N-[(1E)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]buta-1,3-dienyl]propan-2-imine (PubChem CID 135162573) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is N-[(1E)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]buta-1,3-dienyl]propan-2-imine.

Molecular Properties

Compound NameN-[(1E)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]buta-1,3-dienyl]propan-2-imine
PubChem CID135162573
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC NameN-[(1E)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]buta-1,3-dienyl]propan-2-imine
SMILESC=C/C(=C\N=C(C)C)CN1CC[C@H](C)C1
InChIInChI=1S/C13H22N2/c1-5-13(8-14-11(2)3)10-15-7-6-12(4)9-15/h5,8,12H,1,6-7,9-10H2,2-4H3/b13-8+/t12-/m0/s1
InChIKeyRXAUURIESAEVOJ-OXBCTQFSSA-N
XLogP2.88
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(1E)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]buta-1,3-dienyl]propan-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-methyl-4-methylidene-N-[(Z)-prop-1-enyl]pyrrolidin-3-imine
CID 143154277
1-methyl-4-methylidene-N-[(Z)-prop-1-enyl]pyrrolidin-3-imine
CID 143154278
(E)-N-[(1Z)-buta-1,3-dienyl]-4-methyl-1-pyrrolidin-1-ylpent-1-en-3-imine
CID 170342400
N-[(1Z)-3-methyl-2-propan-2-ylbuta-1,3-dienyl]-1-pyrrolidin-1-ylpropan-2-imine
CID 144391841

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]buta-1,3-dienyl]propan-2-imine?
The IUPAC name of N-[(1E)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]buta-1,3-dienyl]propan-2-imine (CID 135162573) is N-[(1E)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]buta-1,3-dienyl]propan-2-imine.
What is the SMILES notation for N-[(1E)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]buta-1,3-dienyl]propan-2-imine?
The canonical SMILES for N-[(1E)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]buta-1,3-dienyl]propan-2-imine is C=C/C(=C\N=C(C)C)CN1CC[C@H](C)C1.
What is the InChIKey of N-[(1E)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]buta-1,3-dienyl]propan-2-imine?
The InChIKey is RXAUURIESAEVOJ-OXBCTQFSSA-N. The full InChI is InChI=1S/C13H22N2/c1-5-13(8-14-11(2)3)10-15-7-6-12(4)9-15/h5,8,12H,1,6-7,9-10H2,2-4H3/b13-8+/t12-/m0/s1.
What are the key properties of N-[(1E)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]buta-1,3-dienyl]propan-2-imine?
N-[(1E)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]buta-1,3-dienyl]propan-2-imine has a molecular weight of 206.33 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]buta-1,3-dienyl]propan-2-imine is sourced from PubChem (CID 135162573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).