1-(2-hydroxyethylamino)-3-(12-methylhexadecoxy)propan-2-ol

C22H47NO3 — CID 18980523

IUPAC1-(2-hydroxyethylamino)-3-(12-methylhexadecoxy)propan-2-ol
SMILESCCCCC(C)CCCCCCCCCCCOCC(O)CNCCO
InChIInChI=1S/C22H47NO3/c1-3-4-14-21(2)15-12-10-8-6-5-7-9-11-13-18-26-20-22(25)19-23-16-17-24/h21-25H,3-20H2,1-2H3
InChIKeyCRYDYXIFTPIYLE-UHFFFAOYSA-N
MW373.62 g/mol
LogP4.67
Rot. Bonds21

About 1-(2-hydroxyethylamino)-3-(12-methylhexadecoxy)propan-2-ol

1-(2-hydroxyethylamino)-3-(12-methylhexadecoxy)propan-2-ol (PubChem CID 18980523) has the molecular formula C22H47NO3 and a molecular weight of 373.62 g/mol. Its IUPAC name is 1-(2-hydroxyethylamino)-3-(12-methylhexadecoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxyethylamino)-3-(12-methylhexadecoxy)propan-2-ol
PubChem CID18980523
Molecular FormulaC22H47NO3
Molecular Weight373.62 g/mol
Exact Mass373.36
IUPAC Name1-(2-hydroxyethylamino)-3-(12-methylhexadecoxy)propan-2-ol
SMILESCCCCC(C)CCCCCCCCCCCOCC(O)CNCCO
InChIInChI=1S/C22H47NO3/c1-3-4-14-21(2)15-12-10-8-6-5-7-9-11-13-18-26-20-22(25)19-23-16-17-24/h21-25H,3-20H2,1-2H3
InChIKeyCRYDYXIFTPIYLE-UHFFFAOYSA-N
XLogP4.67
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.62
LogP ≤ 54.67
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-(12-methylhexadecoxy)propan-2-ol?
The IUPAC name of 1-(2-hydroxyethylamino)-3-(12-methylhexadecoxy)propan-2-ol (CID 18980523) is 1-(2-hydroxyethylamino)-3-(12-methylhexadecoxy)propan-2-ol.
What is the SMILES notation for 1-(2-hydroxyethylamino)-3-(12-methylhexadecoxy)propan-2-ol?
The canonical SMILES for 1-(2-hydroxyethylamino)-3-(12-methylhexadecoxy)propan-2-ol is CCCCC(C)CCCCCCCCCCCOCC(O)CNCCO.
What is the InChIKey of 1-(2-hydroxyethylamino)-3-(12-methylhexadecoxy)propan-2-ol?
The InChIKey is CRYDYXIFTPIYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO3/c1-3-4-14-21(2)15-12-10-8-6-5-7-9-11-13-18-26-20-22(25)19-23-16-17-24/h21-25H,3-20H2,1-2H3.
What are the key properties of 1-(2-hydroxyethylamino)-3-(12-methylhexadecoxy)propan-2-ol?
1-(2-hydroxyethylamino)-3-(12-methylhexadecoxy)propan-2-ol has a molecular weight of 373.62 g/mol, XLogP of 4.67, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylamino)-3-(12-methylhexadecoxy)propan-2-ol is sourced from PubChem (CID 18980523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).