(1Z,3E)-3-N,3-N-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methyl]hexa-1,3,5-triene-1,3-diamine

C13H23N3 — CID 89298697

IUPAC(1Z,3E)-3-N,3-N-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methyl]hexa-1,3,5-triene-1,3-diamine
SMILESC=C(/C=C(\C=C/N)N(C)C)C[C@@H]1CCCN1
InChIInChI=1S/C13H23N3/c1-11(9-12-5-4-8-15-12)10-13(6-7-14)16(2)3/h6-7,10,12,15H,1,4-5,8-9,14H2,2-3H3/b7-6-,13-10+/t12-/m0/s1
InChIKeyVOEQCQAOPHIFID-HEOUVVPISA-N
MW221.35 g/mol
LogP1.60
Rot. Bonds5

About (1Z,3E)-3-N,3-N-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methyl]hexa-1,3,5-triene-1,3-diamine

(1Z,3E)-3-N,3-N-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methyl]hexa-1,3,5-triene-1,3-diamine (PubChem CID 89298697) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is (1Z,3E)-3-N,3-N-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methyl]hexa-1,3,5-triene-1,3-diamine.

Molecular Properties

Compound Name(1Z,3E)-3-N,3-N-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methyl]hexa-1,3,5-triene-1,3-diamine
PubChem CID89298697
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name(1Z,3E)-3-N,3-N-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methyl]hexa-1,3,5-triene-1,3-diamine
SMILESC=C(/C=C(\C=C/N)N(C)C)C[C@@H]1CCCN1
InChIInChI=1S/C13H23N3/c1-11(9-12-5-4-8-15-12)10-13(6-7-14)16(2)3/h6-7,10,12,15H,1,4-5,8-9,14H2,2-3H3/b7-6-,13-10+/t12-/m0/s1
InChIKeyVOEQCQAOPHIFID-HEOUVVPISA-N
XLogP1.60
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
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 (1Z,3E)-3-N,3-N-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methyl]hexa-1,3,5-triene-1,3-diamine?
The IUPAC name of (1Z,3E)-3-N,3-N-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methyl]hexa-1,3,5-triene-1,3-diamine (CID 89298697) is (1Z,3E)-3-N,3-N-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methyl]hexa-1,3,5-triene-1,3-diamine.
What is the SMILES notation for (1Z,3E)-3-N,3-N-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methyl]hexa-1,3,5-triene-1,3-diamine?
The canonical SMILES for (1Z,3E)-3-N,3-N-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methyl]hexa-1,3,5-triene-1,3-diamine is C=C(/C=C(\C=C/N)N(C)C)C[C@@H]1CCCN1.
What is the InChIKey of (1Z,3E)-3-N,3-N-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methyl]hexa-1,3,5-triene-1,3-diamine?
The InChIKey is VOEQCQAOPHIFID-HEOUVVPISA-N. The full InChI is InChI=1S/C13H23N3/c1-11(9-12-5-4-8-15-12)10-13(6-7-14)16(2)3/h6-7,10,12,15H,1,4-5,8-9,14H2,2-3H3/b7-6-,13-10+/t12-/m0/s1.
What are the key properties of (1Z,3E)-3-N,3-N-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methyl]hexa-1,3,5-triene-1,3-diamine?
(1Z,3E)-3-N,3-N-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methyl]hexa-1,3,5-triene-1,3-diamine has a molecular weight of 221.35 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-N,3-N-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methyl]hexa-1,3,5-triene-1,3-diamine is sourced from PubChem (CID 89298697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).