N-[[1-[(3E)-hexa-1,3,5-trien-3-yl]piperidin-4-yl]methyl]ethanamine;molecular hydrogen

C14H26N2 — CID 145385441

IUPACN-[[1-[(3E)-hexa-1,3,5-trien-3-yl]piperidin-4-yl]methyl]ethanamine;molecular hydrogen
SMILESC=C/C=C(\C=C)N1CCC(CNCC)CC1.[H][H]
InChIInChI=1S/C14H24N2.H2/c1-4-7-14(5-2)16-10-8-13(9-11-16)12-15-6-3;/h4-5,7,13,15H,1-2,6,8-12H2,3H3;1H/b14-7+;
InChIKeyGTDLBQVZNDAAAD-FJUODKGNSA-N
MW222.38 g/mol
LogP2.81
Rot. Bonds6

About N-[[1-[(3E)-hexa-1,3,5-trien-3-yl]piperidin-4-yl]methyl]ethanamine;molecular hydrogen

N-[[1-[(3E)-hexa-1,3,5-trien-3-yl]piperidin-4-yl]methyl]ethanamine;molecular hydrogen (PubChem CID 145385441) has the molecular formula C14H26N2 and a molecular weight of 222.38 g/mol. Its IUPAC name is N-[[1-[(3E)-hexa-1,3,5-trien-3-yl]piperidin-4-yl]methyl]ethanamine;molecular hydrogen.

Molecular Properties

Compound NameN-[[1-[(3E)-hexa-1,3,5-trien-3-yl]piperidin-4-yl]methyl]ethanamine;molecular hydrogen
PubChem CID145385441
Molecular FormulaC14H26N2
Molecular Weight222.38 g/mol
Exact Mass222.21
IUPAC NameN-[[1-[(3E)-hexa-1,3,5-trien-3-yl]piperidin-4-yl]methyl]ethanamine;molecular hydrogen
SMILESC=C/C=C(\C=C)N1CCC(CNCC)CC1.[H][H]
InChIInChI=1S/C14H24N2.H2/c1-4-7-14(5-2)16-10-8-13(9-11-16)12-15-6-3;/h4-5,7,13,15H,1-2,6,8-12H2,3H3;1H/b14-7+;
InChIKeyGTDLBQVZNDAAAD-FJUODKGNSA-N
XLogP2.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3E)-hexa-1,3,5-trien-3-yl]piperidin-4-yl]methyl]ethanamine;molecular hydrogen?
The IUPAC name of N-[[1-[(3E)-hexa-1,3,5-trien-3-yl]piperidin-4-yl]methyl]ethanamine;molecular hydrogen (CID 145385441) is N-[[1-[(3E)-hexa-1,3,5-trien-3-yl]piperidin-4-yl]methyl]ethanamine;molecular hydrogen.
What is the SMILES notation for N-[[1-[(3E)-hexa-1,3,5-trien-3-yl]piperidin-4-yl]methyl]ethanamine;molecular hydrogen?
The canonical SMILES for N-[[1-[(3E)-hexa-1,3,5-trien-3-yl]piperidin-4-yl]methyl]ethanamine;molecular hydrogen is C=C/C=C(\C=C)N1CCC(CNCC)CC1.[H][H].
What is the InChIKey of N-[[1-[(3E)-hexa-1,3,5-trien-3-yl]piperidin-4-yl]methyl]ethanamine;molecular hydrogen?
The InChIKey is GTDLBQVZNDAAAD-FJUODKGNSA-N. The full InChI is InChI=1S/C14H24N2.H2/c1-4-7-14(5-2)16-10-8-13(9-11-16)12-15-6-3;/h4-5,7,13,15H,1-2,6,8-12H2,3H3;1H/b14-7+;.
What are the key properties of N-[[1-[(3E)-hexa-1,3,5-trien-3-yl]piperidin-4-yl]methyl]ethanamine;molecular hydrogen?
N-[[1-[(3E)-hexa-1,3,5-trien-3-yl]piperidin-4-yl]methyl]ethanamine;molecular hydrogen has a molecular weight of 222.38 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3E)-hexa-1,3,5-trien-3-yl]piperidin-4-yl]methyl]ethanamine;molecular hydrogen is sourced from PubChem (CID 145385441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).