2-methyl-3-[(Z)-octadec-9-enoxy]propan-1-amine

C22H45NO — CID 142168386

IUPAC2-methyl-3-[(Z)-octadec-9-enoxy]propan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(C)CN
InChIInChI=1S/C22H45NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-22(2)20-23/h10-11,22H,3-9,12-21,23H2,1-2H3/b11-10-
InChIKeyWYEFSLZNSWHNOP-KHPPLWFESA-N
MW339.61 g/mol
LogP6.64
Rot. Bonds19

About 2-methyl-3-[(Z)-octadec-9-enoxy]propan-1-amine

2-methyl-3-[(Z)-octadec-9-enoxy]propan-1-amine (PubChem CID 142168386) has the molecular formula C22H45NO and a molecular weight of 339.61 g/mol. Its IUPAC name is 2-methyl-3-[(Z)-octadec-9-enoxy]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-[(Z)-octadec-9-enoxy]propan-1-amine
PubChem CID142168386
Molecular FormulaC22H45NO
Molecular Weight339.61 g/mol
Exact Mass339.35
IUPAC Name2-methyl-3-[(Z)-octadec-9-enoxy]propan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(C)CN
InChIInChI=1S/C22H45NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-22(2)20-23/h10-11,22H,3-9,12-21,23H2,1-2H3/b11-10-
InChIKeyWYEFSLZNSWHNOP-KHPPLWFESA-N
XLogP6.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.61
LogP ≤ 56.64
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(Z)-octadec-9-enoxy]propan-1-amine?
The IUPAC name of 2-methyl-3-[(Z)-octadec-9-enoxy]propan-1-amine (CID 142168386) is 2-methyl-3-[(Z)-octadec-9-enoxy]propan-1-amine.
What is the SMILES notation for 2-methyl-3-[(Z)-octadec-9-enoxy]propan-1-amine?
The canonical SMILES for 2-methyl-3-[(Z)-octadec-9-enoxy]propan-1-amine is CCCCCCCC/C=C\CCCCCCCCOCC(C)CN.
What is the InChIKey of 2-methyl-3-[(Z)-octadec-9-enoxy]propan-1-amine?
The InChIKey is WYEFSLZNSWHNOP-KHPPLWFESA-N. The full InChI is InChI=1S/C22H45NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-22(2)20-23/h10-11,22H,3-9,12-21,23H2,1-2H3/b11-10-.
What are the key properties of 2-methyl-3-[(Z)-octadec-9-enoxy]propan-1-amine?
2-methyl-3-[(Z)-octadec-9-enoxy]propan-1-amine has a molecular weight of 339.61 g/mol, XLogP of 6.64, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(Z)-octadec-9-enoxy]propan-1-amine is sourced from PubChem (CID 142168386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).