2-[(2S)-3-(2-methyltridecan-2-ylamino)hexan-2-yl]oxyethanol

C22H47NO2 — CID 91432934

IUPAC2-[(2S)-3-(2-methyltridecan-2-ylamino)hexan-2-yl]oxyethanol
SMILESCCCCCCCCCCCC(C)(C)NC(CCC)[C@H](C)OCCO
InChIInChI=1S/C22H47NO2/c1-6-8-9-10-11-12-13-14-15-17-22(4,5)23-21(16-7-2)20(3)25-19-18-24/h20-21,23-24H,6-19H2,1-5H3/t20-,21?/m0/s1
InChIKeyWNZZUQFHWDNZMF-BGERDNNASA-N
MW357.62 g/mol
LogP5.84
Rot. Bonds18

About 2-[(2S)-3-(2-methyltridecan-2-ylamino)hexan-2-yl]oxyethanol

2-[(2S)-3-(2-methyltridecan-2-ylamino)hexan-2-yl]oxyethanol (PubChem CID 91432934) has the molecular formula C22H47NO2 and a molecular weight of 357.62 g/mol. Its IUPAC name is 2-[(2S)-3-(2-methyltridecan-2-ylamino)hexan-2-yl]oxyethanol.

Molecular Properties

Compound Name2-[(2S)-3-(2-methyltridecan-2-ylamino)hexan-2-yl]oxyethanol
PubChem CID91432934
Molecular FormulaC22H47NO2
Molecular Weight357.62 g/mol
Exact Mass357.36
IUPAC Name2-[(2S)-3-(2-methyltridecan-2-ylamino)hexan-2-yl]oxyethanol
SMILESCCCCCCCCCCCC(C)(C)NC(CCC)[C@H](C)OCCO
InChIInChI=1S/C22H47NO2/c1-6-8-9-10-11-12-13-14-15-17-22(4,5)23-21(16-7-2)20(3)25-19-18-24/h20-21,23-24H,6-19H2,1-5H3/t20-,21?/m0/s1
InChIKeyWNZZUQFHWDNZMF-BGERDNNASA-N
XLogP5.84
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.62
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(2-methyltridecan-2-ylamino)hexan-2-yl]oxyethanol?
The IUPAC name of 2-[(2S)-3-(2-methyltridecan-2-ylamino)hexan-2-yl]oxyethanol (CID 91432934) is 2-[(2S)-3-(2-methyltridecan-2-ylamino)hexan-2-yl]oxyethanol.
What is the SMILES notation for 2-[(2S)-3-(2-methyltridecan-2-ylamino)hexan-2-yl]oxyethanol?
The canonical SMILES for 2-[(2S)-3-(2-methyltridecan-2-ylamino)hexan-2-yl]oxyethanol is CCCCCCCCCCCC(C)(C)NC(CCC)[C@H](C)OCCO.
What is the InChIKey of 2-[(2S)-3-(2-methyltridecan-2-ylamino)hexan-2-yl]oxyethanol?
The InChIKey is WNZZUQFHWDNZMF-BGERDNNASA-N. The full InChI is InChI=1S/C22H47NO2/c1-6-8-9-10-11-12-13-14-15-17-22(4,5)23-21(16-7-2)20(3)25-19-18-24/h20-21,23-24H,6-19H2,1-5H3/t20-,21?/m0/s1.
What are the key properties of 2-[(2S)-3-(2-methyltridecan-2-ylamino)hexan-2-yl]oxyethanol?
2-[(2S)-3-(2-methyltridecan-2-ylamino)hexan-2-yl]oxyethanol has a molecular weight of 357.62 g/mol, XLogP of 5.84, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(2-methyltridecan-2-ylamino)hexan-2-yl]oxyethanol is sourced from PubChem (CID 91432934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).