3-aminodocosane-1,1-diol

C22H47NO2 — CID 141352297

IUPAC3-aminodocosane-1,1-diol
SMILESCCCCCCCCCCCCCCCCCCCC(N)CC(O)O
InChIInChI=1S/C22H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h21-22,24-25H,2-20,23H2,1H3
InChIKeySYMAMWNQQPKHLJ-UHFFFAOYSA-N
MW357.62 g/mol
LogP6.06
Rot. Bonds20

About 3-aminodocosane-1,1-diol

3-aminodocosane-1,1-diol (PubChem CID 141352297) has the molecular formula C22H47NO2 and a molecular weight of 357.62 g/mol. Its IUPAC name is 3-aminodocosane-1,1-diol.

Molecular Properties

Compound Name3-aminodocosane-1,1-diol
PubChem CID141352297
Molecular FormulaC22H47NO2
Molecular Weight357.62 g/mol
Exact Mass357.36
IUPAC Name3-aminodocosane-1,1-diol
SMILESCCCCCCCCCCCCCCCCCCCC(N)CC(O)O
InChIInChI=1S/C22H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h21-22,24-25H,2-20,23H2,1H3
InChIKeySYMAMWNQQPKHLJ-UHFFFAOYSA-N
XLogP6.06
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.62
LogP ≤ 56.06
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'}

Analyze 3-aminodocosane-1,1-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-aminohenicosane-1,1-diol;hydrochloride
CID 173150199
pentacosan-7-amine
CID 88938409
nonapentacontan-30-amine
CID 118952570
hexadecane-3,5-diamine
CID 175043722
(4R)-2-methyldecan-4-amine
CID 14572815
1-aminohexadecan-1-ol
CID 21475561
nonacosane-1,1-diol
CID 23066924
octadecan-9-amine;hydrochloride
CID 19002510
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
henicosane-8,14-diamine;dihydrochloride
CID 170909168
decane;dodecane-1,1-diol
CID 162011285
heptane-1,1-diol;hexane-1,1-diol
CID 161393558

Frequently Asked Questions

What is the IUPAC name of 3-aminodocosane-1,1-diol?
The IUPAC name of 3-aminodocosane-1,1-diol (CID 141352297) is 3-aminodocosane-1,1-diol.
What is the SMILES notation for 3-aminodocosane-1,1-diol?
The canonical SMILES for 3-aminodocosane-1,1-diol is CCCCCCCCCCCCCCCCCCCC(N)CC(O)O.
What is the InChIKey of 3-aminodocosane-1,1-diol?
The InChIKey is SYMAMWNQQPKHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h21-22,24-25H,2-20,23H2,1H3.
What are the key properties of 3-aminodocosane-1,1-diol?
3-aminodocosane-1,1-diol has a molecular weight of 357.62 g/mol, XLogP of 6.06, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminodocosane-1,1-diol is sourced from PubChem (CID 141352297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).