[(2S,5R)-5-[(2Z,4Z)-5-aminohepta-2,4-dien-4-yl]pyrrolidin-2-yl]methanol;ethane

C14H28N2O — CID 177364927

IUPAC[(2S,5R)-5-[(2Z,4Z)-5-aminohepta-2,4-dien-4-yl]pyrrolidin-2-yl]methanol;ethane
SMILESC/C=C\C(=C(\N)CC)[C@H]1CC[C@@H](CO)N1.CC
InChIInChI=1S/C12H22N2O.C2H6/c1-3-5-10(11(13)4-2)12-7-6-9(8-15)14-12;1-2/h3,5,9,12,14-15H,4,6-8,13H2,1-2H3;1-2H3/b5-3-,11-10-;/t9-,12+;/m0./s1
InChIKeySSFQVIGJYXSGSM-WADGITAWSA-N
MW240.39 g/mol
LogP2.32
Rot. Bonds4

About [(2S,5R)-5-[(2Z,4Z)-5-aminohepta-2,4-dien-4-yl]pyrrolidin-2-yl]methanol;ethane

[(2S,5R)-5-[(2Z,4Z)-5-aminohepta-2,4-dien-4-yl]pyrrolidin-2-yl]methanol;ethane (PubChem CID 177364927) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is [(2S,5R)-5-[(2Z,4Z)-5-aminohepta-2,4-dien-4-yl]pyrrolidin-2-yl]methanol;ethane.

Molecular Properties

Compound Name[(2S,5R)-5-[(2Z,4Z)-5-aminohepta-2,4-dien-4-yl]pyrrolidin-2-yl]methanol;ethane
PubChem CID177364927
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name[(2S,5R)-5-[(2Z,4Z)-5-aminohepta-2,4-dien-4-yl]pyrrolidin-2-yl]methanol;ethane
SMILESC/C=C\C(=C(\N)CC)[C@H]1CC[C@@H](CO)N1.CC
InChIInChI=1S/C12H22N2O.C2H6/c1-3-5-10(11(13)4-2)12-7-6-9(8-15)14-12;1-2/h3,5,9,12,14-15H,4,6-8,13H2,1-2H3;1-2H3/b5-3-,11-10-;/t9-,12+;/m0./s1
InChIKeySSFQVIGJYXSGSM-WADGITAWSA-N
XLogP2.32
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.32
H-Bond Donors ≤ 53
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 [(2S,5R)-5-[(2Z,4Z)-5-aminohepta-2,4-dien-4-yl]pyrrolidin-2-yl]methanol;ethane?
The IUPAC name of [(2S,5R)-5-[(2Z,4Z)-5-aminohepta-2,4-dien-4-yl]pyrrolidin-2-yl]methanol;ethane (CID 177364927) is [(2S,5R)-5-[(2Z,4Z)-5-aminohepta-2,4-dien-4-yl]pyrrolidin-2-yl]methanol;ethane.
What is the SMILES notation for [(2S,5R)-5-[(2Z,4Z)-5-aminohepta-2,4-dien-4-yl]pyrrolidin-2-yl]methanol;ethane?
The canonical SMILES for [(2S,5R)-5-[(2Z,4Z)-5-aminohepta-2,4-dien-4-yl]pyrrolidin-2-yl]methanol;ethane is C/C=C\C(=C(\N)CC)[C@H]1CC[C@@H](CO)N1.CC.
What is the InChIKey of [(2S,5R)-5-[(2Z,4Z)-5-aminohepta-2,4-dien-4-yl]pyrrolidin-2-yl]methanol;ethane?
The InChIKey is SSFQVIGJYXSGSM-WADGITAWSA-N. The full InChI is InChI=1S/C12H22N2O.C2H6/c1-3-5-10(11(13)4-2)12-7-6-9(8-15)14-12;1-2/h3,5,9,12,14-15H,4,6-8,13H2,1-2H3;1-2H3/b5-3-,11-10-;/t9-,12+;/m0./s1.
What are the key properties of [(2S,5R)-5-[(2Z,4Z)-5-aminohepta-2,4-dien-4-yl]pyrrolidin-2-yl]methanol;ethane?
[(2S,5R)-5-[(2Z,4Z)-5-aminohepta-2,4-dien-4-yl]pyrrolidin-2-yl]methanol;ethane has a molecular weight of 240.39 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[(2Z,4Z)-5-aminohepta-2,4-dien-4-yl]pyrrolidin-2-yl]methanol;ethane is sourced from PubChem (CID 177364927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).