2-methyl-1-[[(Z)-octadec-9-enyl]amino]propan-2-ol

C22H45NO — CID 146623905

IUPAC2-methyl-1-[[(Z)-octadec-9-enyl]amino]propan-2-ol
SMILESCCCCCCCC/C=C\CCCCCCCCNCC(C)(C)O
InChIInChI=1S/C22H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22(2,3)24/h11-12,23-24H,4-10,13-21H2,1-3H3/b12-11-
InChIKeyDXSJGFLSEIJCCN-QXMHVHEDSA-N
MW339.61 g/mol
LogP6.38
Rot. Bonds18

About 2-methyl-1-[[(Z)-octadec-9-enyl]amino]propan-2-ol

2-methyl-1-[[(Z)-octadec-9-enyl]amino]propan-2-ol (PubChem CID 146623905) has the molecular formula C22H45NO and a molecular weight of 339.61 g/mol. Its IUPAC name is 2-methyl-1-[[(Z)-octadec-9-enyl]amino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[[(Z)-octadec-9-enyl]amino]propan-2-ol
PubChem CID146623905
Molecular FormulaC22H45NO
Molecular Weight339.61 g/mol
Exact Mass339.35
IUPAC Name2-methyl-1-[[(Z)-octadec-9-enyl]amino]propan-2-ol
SMILESCCCCCCCC/C=C\CCCCCCCCNCC(C)(C)O
InChIInChI=1S/C22H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22(2,3)24/h11-12,23-24H,4-10,13-21H2,1-3H3/b12-11-
InChIKeyDXSJGFLSEIJCCN-QXMHVHEDSA-N
XLogP6.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.61
LogP ≤ 56.38
H-Bond Donors ≤ 52
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-1-[[(Z)-octadec-9-enyl]amino]propan-2-ol?
The IUPAC name of 2-methyl-1-[[(Z)-octadec-9-enyl]amino]propan-2-ol (CID 146623905) is 2-methyl-1-[[(Z)-octadec-9-enyl]amino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[[(Z)-octadec-9-enyl]amino]propan-2-ol?
The canonical SMILES for 2-methyl-1-[[(Z)-octadec-9-enyl]amino]propan-2-ol is CCCCCCCC/C=C\CCCCCCCCNCC(C)(C)O.
What is the InChIKey of 2-methyl-1-[[(Z)-octadec-9-enyl]amino]propan-2-ol?
The InChIKey is DXSJGFLSEIJCCN-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22(2,3)24/h11-12,23-24H,4-10,13-21H2,1-3H3/b12-11-.
What are the key properties of 2-methyl-1-[[(Z)-octadec-9-enyl]amino]propan-2-ol?
2-methyl-1-[[(Z)-octadec-9-enyl]amino]propan-2-ol has a molecular weight of 339.61 g/mol, XLogP of 6.38, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[(Z)-octadec-9-enyl]amino]propan-2-ol is sourced from PubChem (CID 146623905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).