2-amino-1-chloro-2-octadecylpropane-1,3-diol

C21H44ClNO2 — CID 142628651

IUPAC2-amino-1-chloro-2-octadecylpropane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCC(N)(CO)C(O)Cl
InChIInChI=1S/C21H44ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23,19-24)20(22)25/h20,24-25H,2-19,23H2,1H3
InChIKeyXMENNJKSWYOYAD-UHFFFAOYSA-N
MW378.04 g/mol
LogP5.89
Rot. Bonds19

About 2-amino-1-chloro-2-octadecylpropane-1,3-diol

2-amino-1-chloro-2-octadecylpropane-1,3-diol (PubChem CID 142628651) has the molecular formula C21H44ClNO2 and a molecular weight of 378.04 g/mol. Its IUPAC name is 2-amino-1-chloro-2-octadecylpropane-1,3-diol.

Molecular Properties

Compound Name2-amino-1-chloro-2-octadecylpropane-1,3-diol
PubChem CID142628651
Molecular FormulaC21H44ClNO2
Molecular Weight378.04 g/mol
Exact Mass377.31
IUPAC Name2-amino-1-chloro-2-octadecylpropane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCC(N)(CO)C(O)Cl
InChIInChI=1S/C21H44ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23,19-24)20(22)25/h20,24-25H,2-19,23H2,1H3
InChIKeyXMENNJKSWYOYAD-UHFFFAOYSA-N
XLogP5.89
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.04
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol
CID 142628691
8,9-diheptylhenicosan-8-amine
CID 87777524
9-octyl-10-pentyloctadecan-9-amine
CID 87446758
2-amino-2-pentadecylpropane-1,3-diol
CID 10266875
2-amino-2-octadecylpropane-1,3-diol
CID 10712432
7,8-dihexylheptadecan-7-amine;hydrobromide
CID 173157793
8,9-diheptylhenicosan-8-amine;hydrochloride
CID 173157865
8,9-diheptyltricosan-8-amine;hydrobromide
CID 173158343
7,8-dihexylicosan-7-amine;hydrobromide
CID 173041411
2-amino-2-methylhexadecan-1-ol
CID 87201246
3-amino-2-tetradecylpentane-1,2,3-triol
CID 54385531
2-amino-2-butylhexane-1,1-diol
CID 126727355

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-chloro-2-octadecylpropane-1,3-diol?
The IUPAC name of 2-amino-1-chloro-2-octadecylpropane-1,3-diol (CID 142628651) is 2-amino-1-chloro-2-octadecylpropane-1,3-diol.
What is the SMILES notation for 2-amino-1-chloro-2-octadecylpropane-1,3-diol?
The canonical SMILES for 2-amino-1-chloro-2-octadecylpropane-1,3-diol is CCCCCCCCCCCCCCCCCCC(N)(CO)C(O)Cl.
What is the InChIKey of 2-amino-1-chloro-2-octadecylpropane-1,3-diol?
The InChIKey is XMENNJKSWYOYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23,19-24)20(22)25/h20,24-25H,2-19,23H2,1H3.
What are the key properties of 2-amino-1-chloro-2-octadecylpropane-1,3-diol?
2-amino-1-chloro-2-octadecylpropane-1,3-diol has a molecular weight of 378.04 g/mol, XLogP of 5.89, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-chloro-2-octadecylpropane-1,3-diol is sourced from PubChem (CID 142628651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).