2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate

C19H35NO3 — CID 46203920

IUPAC2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
SMILESCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.O
InChIInChI=1S/C19H33NO2.H2O/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H2
InChIKeyHZRIWIXBGWESRD-UHFFFAOYSA-N
MW325.49 g/mol
LogP2.38
Rot. Bonds12

About 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate

2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate (PubChem CID 46203920) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate.

Molecular Properties

Compound Name2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
PubChem CID46203920
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Name2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
SMILESCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.O
InChIInChI=1S/C19H33NO2.H2O/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H2
InChIKeyHZRIWIXBGWESRD-UHFFFAOYSA-N
XLogP2.38
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
CID 45264761
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride
CID 131731260
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
CID 143349364
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid
CID 71498757
2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol
CID 22618767
2-amino-2-[2-[4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol
CID 101073661
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid
CID 139025028

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate?
The IUPAC name of 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate (CID 46203920) is 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate.
What is the SMILES notation for 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate?
The canonical SMILES for 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate is CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.O.
What is the InChIKey of 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate?
The InChIKey is HZRIWIXBGWESRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2.H2O/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H2.
What are the key properties of 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate?
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate has a molecular weight of 325.49 g/mol, XLogP of 2.38, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate is sourced from PubChem (CID 46203920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).