(1R)-2-[[(3E,5E)-6-aminoocta-3,5,7-trienyl]amino]-1-cyclohexa-1,5-dien-1-ylethanol

C16H24N2O — CID 135129031

IUPAC(1R)-2-[[(3E,5E)-6-aminoocta-3,5,7-trienyl]amino]-1-cyclohexa-1,5-dien-1-ylethanol
SMILESC=C/C(N)=C\C=C\CCNC[C@H](O)C1=CCCC=C1
InChIInChI=1S/C16H24N2O/c1-2-15(17)11-7-4-8-12-18-13-16(19)14-9-5-3-6-10-14/h2,4-5,7,9-11,16,18-19H,1,3,6,8,12-13,17H2/b7-4+,15-11+/t16-/m0/s1
InChIKeyKKJSCHXHGOKRSZ-ZIDPJXFSSA-N
MW260.38 g/mol
LogP2.19
Rot. Bonds8

About (1R)-2-[[(3E,5E)-6-aminoocta-3,5,7-trienyl]amino]-1-cyclohexa-1,5-dien-1-ylethanol

(1R)-2-[[(3E,5E)-6-aminoocta-3,5,7-trienyl]amino]-1-cyclohexa-1,5-dien-1-ylethanol (PubChem CID 135129031) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is (1R)-2-[[(3E,5E)-6-aminoocta-3,5,7-trienyl]amino]-1-cyclohexa-1,5-dien-1-ylethanol.

Molecular Properties

Compound Name(1R)-2-[[(3E,5E)-6-aminoocta-3,5,7-trienyl]amino]-1-cyclohexa-1,5-dien-1-ylethanol
PubChem CID135129031
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name(1R)-2-[[(3E,5E)-6-aminoocta-3,5,7-trienyl]amino]-1-cyclohexa-1,5-dien-1-ylethanol
SMILESC=C/C(N)=C\C=C\CCNC[C@H](O)C1=CCCC=C1
InChIInChI=1S/C16H24N2O/c1-2-15(17)11-7-4-8-12-18-13-16(19)14-9-5-3-6-10-14/h2,4-5,7,9-11,16,18-19H,1,3,6,8,12-13,17H2/b7-4+,15-11+/t16-/m0/s1
InChIKeyKKJSCHXHGOKRSZ-ZIDPJXFSSA-N
XLogP2.19
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[(3E,5E)-6-aminoocta-3,5,7-trienyl]amino]-1-cyclohexa-1,5-dien-1-ylethanol?
The IUPAC name of (1R)-2-[[(3E,5E)-6-aminoocta-3,5,7-trienyl]amino]-1-cyclohexa-1,5-dien-1-ylethanol (CID 135129031) is (1R)-2-[[(3E,5E)-6-aminoocta-3,5,7-trienyl]amino]-1-cyclohexa-1,5-dien-1-ylethanol.
What is the SMILES notation for (1R)-2-[[(3E,5E)-6-aminoocta-3,5,7-trienyl]amino]-1-cyclohexa-1,5-dien-1-ylethanol?
The canonical SMILES for (1R)-2-[[(3E,5E)-6-aminoocta-3,5,7-trienyl]amino]-1-cyclohexa-1,5-dien-1-ylethanol is C=C/C(N)=C\C=C\CCNC[C@H](O)C1=CCCC=C1.
What is the InChIKey of (1R)-2-[[(3E,5E)-6-aminoocta-3,5,7-trienyl]amino]-1-cyclohexa-1,5-dien-1-ylethanol?
The InChIKey is KKJSCHXHGOKRSZ-ZIDPJXFSSA-N. The full InChI is InChI=1S/C16H24N2O/c1-2-15(17)11-7-4-8-12-18-13-16(19)14-9-5-3-6-10-14/h2,4-5,7,9-11,16,18-19H,1,3,6,8,12-13,17H2/b7-4+,15-11+/t16-/m0/s1.
What are the key properties of (1R)-2-[[(3E,5E)-6-aminoocta-3,5,7-trienyl]amino]-1-cyclohexa-1,5-dien-1-ylethanol?
(1R)-2-[[(3E,5E)-6-aminoocta-3,5,7-trienyl]amino]-1-cyclohexa-1,5-dien-1-ylethanol has a molecular weight of 260.38 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[(3E,5E)-6-aminoocta-3,5,7-trienyl]amino]-1-cyclohexa-1,5-dien-1-ylethanol is sourced from PubChem (CID 135129031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).