1-(2-hydroxyethylamino)-3-(16-methylheptadecoxy)propan-2-ol

C23H49NO3 — CID 22321191

IUPAC1-(2-hydroxyethylamino)-3-(16-methylheptadecoxy)propan-2-ol
SMILESCC(C)CCCCCCCCCCCCCCCOCC(O)CNCCO
InChIInChI=1S/C23H49NO3/c1-22(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-27-21-23(26)20-24-17-18-25/h22-26H,3-21H2,1-2H3
InChIKeyZBBHYFGGAMDNPF-UHFFFAOYSA-N
MW387.65 g/mol
LogP5.06
Rot. Bonds22

About 1-(2-hydroxyethylamino)-3-(16-methylheptadecoxy)propan-2-ol

1-(2-hydroxyethylamino)-3-(16-methylheptadecoxy)propan-2-ol (PubChem CID 22321191) has the molecular formula C23H49NO3 and a molecular weight of 387.65 g/mol. Its IUPAC name is 1-(2-hydroxyethylamino)-3-(16-methylheptadecoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxyethylamino)-3-(16-methylheptadecoxy)propan-2-ol
PubChem CID22321191
Molecular FormulaC23H49NO3
Molecular Weight387.65 g/mol
Exact Mass387.37
IUPAC Name1-(2-hydroxyethylamino)-3-(16-methylheptadecoxy)propan-2-ol
SMILESCC(C)CCCCCCCCCCCCCCCOCC(O)CNCCO
InChIInChI=1S/C23H49NO3/c1-22(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-27-21-23(26)20-24-17-18-25/h22-26H,3-21H2,1-2H3
InChIKeyZBBHYFGGAMDNPF-UHFFFAOYSA-N
XLogP5.06
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.65
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethylamino)-3-(16-methylheptadecoxy)propan-2-ol?
The IUPAC name of 1-(2-hydroxyethylamino)-3-(16-methylheptadecoxy)propan-2-ol (CID 22321191) is 1-(2-hydroxyethylamino)-3-(16-methylheptadecoxy)propan-2-ol.
What is the SMILES notation for 1-(2-hydroxyethylamino)-3-(16-methylheptadecoxy)propan-2-ol?
The canonical SMILES for 1-(2-hydroxyethylamino)-3-(16-methylheptadecoxy)propan-2-ol is CC(C)CCCCCCCCCCCCCCCOCC(O)CNCCO.
What is the InChIKey of 1-(2-hydroxyethylamino)-3-(16-methylheptadecoxy)propan-2-ol?
The InChIKey is ZBBHYFGGAMDNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49NO3/c1-22(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-27-21-23(26)20-24-17-18-25/h22-26H,3-21H2,1-2H3.
What are the key properties of 1-(2-hydroxyethylamino)-3-(16-methylheptadecoxy)propan-2-ol?
1-(2-hydroxyethylamino)-3-(16-methylheptadecoxy)propan-2-ol has a molecular weight of 387.65 g/mol, XLogP of 5.06, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylamino)-3-(16-methylheptadecoxy)propan-2-ol is sourced from PubChem (CID 22321191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).