2-[[(E)-octadec-9-enyl]amino]ethanol;hydrochloride

C20H42ClNO — CID 6366614

IUPAC2-[[(E)-octadec-9-enyl]amino]ethanol;hydrochloride
SMILESCCCCCCCC/C=C/CCCCCCCCNCCO.Cl
InChIInChI=1S/C20H41NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22;/h9-10,21-22H,2-8,11-20H2,1H3;1H/b10-9+;
InChIKeyOSCLDCSJMUFSMQ-RRABGKBLSA-N
MW348.02 g/mol
LogP6.03
Rot. Bonds18

About 2-[[(E)-octadec-9-enyl]amino]ethanol;hydrochloride

2-[[(E)-octadec-9-enyl]amino]ethanol;hydrochloride (PubChem CID 6366614) has the molecular formula C20H42ClNO and a molecular weight of 348.02 g/mol. Its IUPAC name is 2-[[(E)-octadec-9-enyl]amino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[[(E)-octadec-9-enyl]amino]ethanol;hydrochloride
PubChem CID6366614
Molecular FormulaC20H42ClNO
Molecular Weight348.02 g/mol
Exact Mass347.30
IUPAC Name2-[[(E)-octadec-9-enyl]amino]ethanol;hydrochloride
SMILESCCCCCCCC/C=C/CCCCCCCCNCCO.Cl
InChIInChI=1S/C20H41NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22;/h9-10,21-22H,2-8,11-20H2,1H3;1H/b10-9+;
InChIKeyOSCLDCSJMUFSMQ-RRABGKBLSA-N
XLogP6.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.02
LogP ≤ 56.03
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-[[(E)-octadec-9-enyl]amino]ethanol;hydrochloride?
The IUPAC name of 2-[[(E)-octadec-9-enyl]amino]ethanol;hydrochloride (CID 6366614) is 2-[[(E)-octadec-9-enyl]amino]ethanol;hydrochloride.
What is the SMILES notation for 2-[[(E)-octadec-9-enyl]amino]ethanol;hydrochloride?
The canonical SMILES for 2-[[(E)-octadec-9-enyl]amino]ethanol;hydrochloride is CCCCCCCC/C=C/CCCCCCCCNCCO.Cl.
What is the InChIKey of 2-[[(E)-octadec-9-enyl]amino]ethanol;hydrochloride?
The InChIKey is OSCLDCSJMUFSMQ-RRABGKBLSA-N. The full InChI is InChI=1S/C20H41NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22;/h9-10,21-22H,2-8,11-20H2,1H3;1H/b10-9+;.
What are the key properties of 2-[[(E)-octadec-9-enyl]amino]ethanol;hydrochloride?
2-[[(E)-octadec-9-enyl]amino]ethanol;hydrochloride has a molecular weight of 348.02 g/mol, XLogP of 6.03, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-octadec-9-enyl]amino]ethanol;hydrochloride is sourced from PubChem (CID 6366614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).