N-ethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine

C23H45NO — CID 88888767

IUPACN-ethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(C)CNCC
InChIInChI=1S/C23H45NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(3)22-24-5-2/h9-10,12-13,23-24H,4-8,11,14-22H2,1-3H3/b10-9-,13-12-
InChIKeyGYYWXRLQESMWPA-UTJQPWESSA-N
MW351.62 g/mol
LogP6.81
Rot. Bonds19

About N-ethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine

N-ethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine (PubChem CID 88888767) has the molecular formula C23H45NO and a molecular weight of 351.62 g/mol. Its IUPAC name is N-ethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
PubChem CID88888767
Molecular FormulaC23H45NO
Molecular Weight351.62 g/mol
Exact Mass351.35
IUPAC NameN-ethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(C)CNCC
InChIInChI=1S/C23H45NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(3)22-24-5-2/h9-10,12-13,23-24H,4-8,11,14-22H2,1-3H3/b10-9-,13-12-
InChIKeyGYYWXRLQESMWPA-UTJQPWESSA-N
XLogP6.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.62
LogP ≤ 56.81
H-Bond Donors ≤ 51
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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Related Compounds

3-aminopropyl-[2,3-bis[(Z)-tetradec-9-enoxy]propyl]-dimethylazanium bromide
CID 9809658
(2S)-2-[[(E)-octadec-9-enoxy]methyl]pyrrolidine
CID 145947547
(2S)-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine
CID 145948072
3-aminopropyl-[2,3-bis[(Z)-tetradec-9-enoxy]propyl]-dimethylazanium
CID 9809659
3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium bromide
CID 10054983
3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium
CID 10054984
2-aminoethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium
CID 11974093
1-(2-hydroxyethylamino)-3-[(E)-octadec-9-enoxy]propan-2-ol
CID 21480862
2-(cyclohexen-1-yl)-N-(2-undecoxyethyl)ethanamine
CID 22091473
(3R,4R)-3,4-bis((Z)-Hexadec-9-enyloxy)pyrrolidine
CID 53495676
1-(2-Hydroxyethylamino)-3-octadec-9-enoxypropan-2-ol
CID 53883111
3-Aminopropyl-[2,3-bis(tetradec-9-enoxy)propyl]-dimethylazanium
CID 54012498

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?
The IUPAC name of N-ethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine (CID 88888767) is N-ethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine.
What is the SMILES notation for N-ethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?
The canonical SMILES for N-ethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOC(C)CNCC.
What is the InChIKey of N-ethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?
The InChIKey is GYYWXRLQESMWPA-UTJQPWESSA-N. The full InChI is InChI=1S/C23H45NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(3)22-24-5-2/h9-10,12-13,23-24H,4-8,11,14-22H2,1-3H3/b10-9-,13-12-.
What are the key properties of N-ethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?
N-ethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine has a molecular weight of 351.62 g/mol, XLogP of 6.81, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine is sourced from PubChem (CID 88888767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).