1-[[1,1-bis(1-hydroxyethylamino)-12-phenyldodecyl]amino]ethanol

C24H45N3O3 — CID 123278110

IUPAC1-[[1,1-bis(1-hydroxyethylamino)-12-phenyldodecyl]amino]ethanol
SMILESCC(O)NC(CCCCCCCCCCCc1ccccc1)(NC(C)O)NC(C)O
InChIInChI=1S/C24H45N3O3/c1-20(28)25-24(26-21(2)29,27-22(3)30)19-15-10-8-6-4-5-7-9-12-16-23-17-13-11-14-18-23/h11,13-14,17-18,20-22,25-30H,4-10,12,15-16,19H2,1-3H3
InChIKeyMWMVUKGXNUITBA-UHFFFAOYSA-N
MW423.64 g/mol
LogP3.57
Rot. Bonds18

About 1-[[1,1-bis(1-hydroxyethylamino)-12-phenyldodecyl]amino]ethanol

1-[[1,1-bis(1-hydroxyethylamino)-12-phenyldodecyl]amino]ethanol (PubChem CID 123278110) has the molecular formula C24H45N3O3 and a molecular weight of 423.64 g/mol. Its IUPAC name is 1-[[1,1-bis(1-hydroxyethylamino)-12-phenyldodecyl]amino]ethanol.

Molecular Properties

Compound Name1-[[1,1-bis(1-hydroxyethylamino)-12-phenyldodecyl]amino]ethanol
PubChem CID123278110
Molecular FormulaC24H45N3O3
Molecular Weight423.64 g/mol
Exact Mass423.35
IUPAC Name1-[[1,1-bis(1-hydroxyethylamino)-12-phenyldodecyl]amino]ethanol
SMILESCC(O)NC(CCCCCCCCCCCc1ccccc1)(NC(C)O)NC(C)O
InChIInChI=1S/C24H45N3O3/c1-20(28)25-24(26-21(2)29,27-22(3)30)19-15-10-8-6-4-5-7-9-12-16-23-17-13-11-14-18-23/h11,13-14,17-18,20-22,25-30H,4-10,12,15-16,19H2,1-3H3
InChIKeyMWMVUKGXNUITBA-UHFFFAOYSA-N
XLogP3.57
TPSA96.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 53.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[[1,1-bis(1-hydroxyethylamino)-12-phenyldodecyl]amino]ethanol?
The IUPAC name of 1-[[1,1-bis(1-hydroxyethylamino)-12-phenyldodecyl]amino]ethanol (CID 123278110) is 1-[[1,1-bis(1-hydroxyethylamino)-12-phenyldodecyl]amino]ethanol.
What is the SMILES notation for 1-[[1,1-bis(1-hydroxyethylamino)-12-phenyldodecyl]amino]ethanol?
The canonical SMILES for 1-[[1,1-bis(1-hydroxyethylamino)-12-phenyldodecyl]amino]ethanol is CC(O)NC(CCCCCCCCCCCc1ccccc1)(NC(C)O)NC(C)O.
What is the InChIKey of 1-[[1,1-bis(1-hydroxyethylamino)-12-phenyldodecyl]amino]ethanol?
The InChIKey is MWMVUKGXNUITBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N3O3/c1-20(28)25-24(26-21(2)29,27-22(3)30)19-15-10-8-6-4-5-7-9-12-16-23-17-13-11-14-18-23/h11,13-14,17-18,20-22,25-30H,4-10,12,15-16,19H2,1-3H3.
What are the key properties of 1-[[1,1-bis(1-hydroxyethylamino)-12-phenyldodecyl]amino]ethanol?
1-[[1,1-bis(1-hydroxyethylamino)-12-phenyldodecyl]amino]ethanol has a molecular weight of 423.64 g/mol, XLogP of 3.57, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1,1-bis(1-hydroxyethylamino)-12-phenyldodecyl]amino]ethanol is sourced from PubChem (CID 123278110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).