N,N-dimethyl-3-[(3R,5E)-octa-1,5-dien-3-yl]oxypropan-1-amine

C13H25NO — CID 89381339

IUPACN,N-dimethyl-3-[(3R,5E)-octa-1,5-dien-3-yl]oxypropan-1-amine
SMILESC=C[C@@H](C/C=C/CC)OCCCN(C)C
InChIInChI=1S/C13H25NO/c1-5-7-8-10-13(6-2)15-12-9-11-14(3)4/h6-8,13H,2,5,9-12H2,1,3-4H3/b8-7+/t13-/m0/s1
InChIKeyVLPDHXXYVPIPTO-GWJCSSMESA-N
MW211.35 g/mol
LogP2.87
Rot. Bonds9

About N,N-dimethyl-3-[(3R,5E)-octa-1,5-dien-3-yl]oxypropan-1-amine

N,N-dimethyl-3-[(3R,5E)-octa-1,5-dien-3-yl]oxypropan-1-amine (PubChem CID 89381339) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is N,N-dimethyl-3-[(3R,5E)-octa-1,5-dien-3-yl]oxypropan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[(3R,5E)-octa-1,5-dien-3-yl]oxypropan-1-amine
PubChem CID89381339
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC NameN,N-dimethyl-3-[(3R,5E)-octa-1,5-dien-3-yl]oxypropan-1-amine
SMILESC=C[C@@H](C/C=C/CC)OCCCN(C)C
InChIInChI=1S/C13H25NO/c1-5-7-8-10-13(6-2)15-12-9-11-14(3)4/h6-8,13H,2,5,9-12H2,1,3-4H3/b8-7+/t13-/m0/s1
InChIKeyVLPDHXXYVPIPTO-GWJCSSMESA-N
XLogP2.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(3R,5E)-octa-1,5-dien-3-yl]oxypropan-1-amine?
The IUPAC name of N,N-dimethyl-3-[(3R,5E)-octa-1,5-dien-3-yl]oxypropan-1-amine (CID 89381339) is N,N-dimethyl-3-[(3R,5E)-octa-1,5-dien-3-yl]oxypropan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[(3R,5E)-octa-1,5-dien-3-yl]oxypropan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[(3R,5E)-octa-1,5-dien-3-yl]oxypropan-1-amine is C=C[C@@H](C/C=C/CC)OCCCN(C)C.
What is the InChIKey of N,N-dimethyl-3-[(3R,5E)-octa-1,5-dien-3-yl]oxypropan-1-amine?
The InChIKey is VLPDHXXYVPIPTO-GWJCSSMESA-N. The full InChI is InChI=1S/C13H25NO/c1-5-7-8-10-13(6-2)15-12-9-11-14(3)4/h6-8,13H,2,5,9-12H2,1,3-4H3/b8-7+/t13-/m0/s1.
What are the key properties of N,N-dimethyl-3-[(3R,5E)-octa-1,5-dien-3-yl]oxypropan-1-amine?
N,N-dimethyl-3-[(3R,5E)-octa-1,5-dien-3-yl]oxypropan-1-amine has a molecular weight of 211.35 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(3R,5E)-octa-1,5-dien-3-yl]oxypropan-1-amine is sourced from PubChem (CID 89381339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).