3-aminohenicosane-3,4-diol

C21H45NO2 — CID 87769820

IUPAC3-aminohenicosane-3,4-diol
SMILESCCCCCCCCCCCCCCCCCC(O)C(N)(O)CC
InChIInChI=1S/C21H45NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23)21(22,24)4-2/h20,23-24H,3-19,22H2,1-2H3
InChIKeyXDKPRBUWKUKZRL-UHFFFAOYSA-N
MW343.60 g/mol
LogP5.67
Rot. Bonds18

About 3-aminohenicosane-3,4-diol

3-aminohenicosane-3,4-diol (PubChem CID 87769820) has the molecular formula C21H45NO2 and a molecular weight of 343.60 g/mol. Its IUPAC name is 3-aminohenicosane-3,4-diol.

Molecular Properties

Compound Name3-aminohenicosane-3,4-diol
PubChem CID87769820
Molecular FormulaC21H45NO2
Molecular Weight343.60 g/mol
Exact Mass343.35
IUPAC Name3-aminohenicosane-3,4-diol
SMILESCCCCCCCCCCCCCCCCCC(O)C(N)(O)CC
InChIInChI=1S/C21H45NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23)21(22,24)4-2/h20,23-24H,3-19,22H2,1-2H3
InChIKeyXDKPRBUWKUKZRL-UHFFFAOYSA-N
XLogP5.67
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.60
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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CID 103448703
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3,3-diethyldecan-4-ol
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15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol
CID 158728411
6-aminodecane-1,5,6-triol
CID 57038818
3-(aminomethyl)-3-methylundecan-4-ol
CID 79137732
8-pentylhexadecane-8,9-diol
CID 141007443
7-heptyltetradecane-6,7,8-triol
CID 57173572
10-heptylicosane-9,10,11-triol
CID 91021869
(2R)-1,1,1-trifluoroundecan-2-ol
CID 2779105
(2S)-1,1,1-trifluorodecan-2-ol
CID 10878470

Frequently Asked Questions

What is the IUPAC name of 3-aminohenicosane-3,4-diol?
The IUPAC name of 3-aminohenicosane-3,4-diol (CID 87769820) is 3-aminohenicosane-3,4-diol.
What is the SMILES notation for 3-aminohenicosane-3,4-diol?
The canonical SMILES for 3-aminohenicosane-3,4-diol is CCCCCCCCCCCCCCCCCC(O)C(N)(O)CC.
What is the InChIKey of 3-aminohenicosane-3,4-diol?
The InChIKey is XDKPRBUWKUKZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23)21(22,24)4-2/h20,23-24H,3-19,22H2,1-2H3.
What are the key properties of 3-aminohenicosane-3,4-diol?
3-aminohenicosane-3,4-diol has a molecular weight of 343.60 g/mol, XLogP of 5.67, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminohenicosane-3,4-diol is sourced from PubChem (CID 87769820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).