N,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine;ethane

C12H25NO — CID 143824321

IUPACN,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine;ethane
SMILESC=C/C(=C\C)OCCCN(C)C.CC
InChIInChI=1S/C10H19NO.C2H6/c1-5-10(6-2)12-9-7-8-11(3)4;1-2/h5-6H,1,7-9H2,2-4H3;1-2H3/b10-6+;
InChIKeyUTSMWINCLFBAOG-AAGWESIMSA-N
MW199.34 g/mol
LogP3.07
Rot. Bonds6

About N,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine;ethane

N,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine;ethane (PubChem CID 143824321) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is N,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine;ethane.

Molecular Properties

Compound NameN,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine;ethane
PubChem CID143824321
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC NameN,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine;ethane
SMILESC=C/C(=C\C)OCCCN(C)C.CC
InChIInChI=1S/C10H19NO.C2H6/c1-5-10(6-2)12-9-7-8-11(3)4;1-2/h5-6H,1,7-9H2,2-4H3;1-2H3/b10-6+;
InChIKeyUTSMWINCLFBAOG-AAGWESIMSA-N
XLogP3.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine;ethane with MolForge

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Related Compounds

N-ethyl-3-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylbutan-1-amine
CID 142159520
3-cyclohexa-1,5-dien-1-yloxy-N,N-dimethylpropan-1-amine
CID 18470682
3-(allyloxy)-N,N-dimethylpropan-1-amine
CID 22650008
Trimethyl(3-prop-2-enoxypropyl)azanium
CID 87064812
3-[(Z)-but-2-en-2-yl]oxy-N,N-dimethylpropan-1-amine
CID 87106494
magnesium;N,N-diethyl-3-(phenoxy)propan-1-amine;chloride
CID 87528523
magnesium;N,N-dimethyl-3-(phenoxy)propan-1-amine;chloride
CID 87528633
3-buta-1,3-dien-2-yloxy-N,N,2,2-tetramethylpropan-1-amine
CID 89166376
3-buta-1,3-dien-2-yloxy-N,N-bis(prop-2-enyl)propan-1-amine
CID 89289403
3-[3-[3-(dimethylamino)propoxy]penta-1,3-dien-2-yloxy]-N,N-dimethylpropan-1-amine
CID 123589481
2-hexa-1,3,5-trien-2-yloxy-N,N-dimethylethanamine
CID 123967594
3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N,N-dimethylpropan-1-amine
CID 141976049

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine;ethane?
The IUPAC name of N,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine;ethane (CID 143824321) is N,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine;ethane.
What is the SMILES notation for N,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine;ethane?
The canonical SMILES for N,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine;ethane is C=C/C(=C\C)OCCCN(C)C.CC.
What is the InChIKey of N,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine;ethane?
The InChIKey is UTSMWINCLFBAOG-AAGWESIMSA-N. The full InChI is InChI=1S/C10H19NO.C2H6/c1-5-10(6-2)12-9-7-8-11(3)4;1-2/h5-6H,1,7-9H2,2-4H3;1-2H3/b10-6+;.
What are the key properties of N,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine;ethane?
N,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine;ethane has a molecular weight of 199.34 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine;ethane is sourced from PubChem (CID 143824321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).