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

C24H50N2O — CID 88797139

IUPAC1-[1-[[(Z)-octadec-9-enyl]amino]propan-2-ylamino]propan-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCNCC(C)NC(O)CC
InChIInChI=1S/C24H50N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23(3)26-24(27)5-2/h12-13,23-27H,4-11,14-22H2,1-3H3/b13-12-
InChIKeyDTVZCXGYZKJWEA-SEYXRHQNSA-N
MW382.68 g/mol
LogP6.32
Rot. Bonds21

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

1-[1-[[(Z)-octadec-9-enyl]amino]propan-2-ylamino]propan-1-ol (PubChem CID 88797139) has the molecular formula C24H50N2O and a molecular weight of 382.68 g/mol. Its IUPAC name is 1-[1-[[(Z)-octadec-9-enyl]amino]propan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name1-[1-[[(Z)-octadec-9-enyl]amino]propan-2-ylamino]propan-1-ol
PubChem CID88797139
Molecular FormulaC24H50N2O
Molecular Weight382.68 g/mol
Exact Mass382.39
IUPAC Name1-[1-[[(Z)-octadec-9-enyl]amino]propan-2-ylamino]propan-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCNCC(C)NC(O)CC
InChIInChI=1S/C24H50N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23(3)26-24(27)5-2/h12-13,23-27H,4-11,14-22H2,1-3H3/b13-12-
InChIKeyDTVZCXGYZKJWEA-SEYXRHQNSA-N
XLogP6.32
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.68
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(Z)-octadec-9-enyl]amino]propan-2-ylamino]propan-1-ol?
The IUPAC name of 1-[1-[[(Z)-octadec-9-enyl]amino]propan-2-ylamino]propan-1-ol (CID 88797139) is 1-[1-[[(Z)-octadec-9-enyl]amino]propan-2-ylamino]propan-1-ol.
What is the SMILES notation for 1-[1-[[(Z)-octadec-9-enyl]amino]propan-2-ylamino]propan-1-ol?
The canonical SMILES for 1-[1-[[(Z)-octadec-9-enyl]amino]propan-2-ylamino]propan-1-ol is CCCCCCCC/C=C\CCCCCCCCNCC(C)NC(O)CC.
What is the InChIKey of 1-[1-[[(Z)-octadec-9-enyl]amino]propan-2-ylamino]propan-1-ol?
The InChIKey is DTVZCXGYZKJWEA-SEYXRHQNSA-N. The full InChI is InChI=1S/C24H50N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23(3)26-24(27)5-2/h12-13,23-27H,4-11,14-22H2,1-3H3/b13-12-.
What are the key properties of 1-[1-[[(Z)-octadec-9-enyl]amino]propan-2-ylamino]propan-1-ol?
1-[1-[[(Z)-octadec-9-enyl]amino]propan-2-ylamino]propan-1-ol has a molecular weight of 382.68 g/mol, XLogP of 6.32, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(Z)-octadec-9-enyl]amino]propan-2-ylamino]propan-1-ol is sourced from PubChem (CID 88797139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).