3-aminononane-1,4-diol

C9H21NO2 — CID 87704254

IUPAC3-aminononane-1,4-diol
SMILESCCCCCC(O)C(N)CCO
InChIInChI=1S/C9H21NO2/c1-2-3-4-5-9(12)8(10)6-7-11/h8-9,11-12H,2-7,10H2,1H3
InChIKeyQODQZWIUAXGSKP-UHFFFAOYSA-N
MW175.27 g/mol
LogP0.64
Rot. Bonds7

About 3-aminononane-1,4-diol

3-aminononane-1,4-diol (PubChem CID 87704254) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is 3-aminononane-1,4-diol.

Molecular Properties

Compound Name3-aminononane-1,4-diol
PubChem CID87704254
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Name3-aminononane-1,4-diol
SMILESCCCCCC(O)C(N)CCO
InChIInChI=1S/C9H21NO2/c1-2-3-4-5-9(12)8(10)6-7-11/h8-9,11-12H,2-7,10H2,1H3
InChIKeyQODQZWIUAXGSKP-UHFFFAOYSA-N
XLogP0.64
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-aminononane-1,4-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

13-aminoheptacosan-12-ol
CID 118194809
(4S,5S)-4-aminotridecan-5-ol
CID 10584805
(2S)-2-aminopentadecane-1,3-diol
CID 71424335
2-aminopentadecane-1,3-diol
CID 56979816
(2S,3R)-2-aminodocosane-1,3-diol
CID 10247786
3,8-diaminooctane-1,4-diol
CID 57166953
10,18-diaminooctadecan-9-ol
CID 19842914
(2S,3S)-3-aminoheptadecane-1,2-diol
CID 10085469
(4R,5S)-4-aminodecane-1,2,5-triol
CID 101249167
(2S,3S)-2-aminoundecan-3-ol
CID 132514193
2-aminotetradecan-3-ol
CID 10198494
(2R,3S)-2-aminooctadecane-1,3,4-triol
CID 123143330

Frequently Asked Questions

What is the IUPAC name of 3-aminononane-1,4-diol?
The IUPAC name of 3-aminononane-1,4-diol (CID 87704254) is 3-aminononane-1,4-diol.
What is the SMILES notation for 3-aminononane-1,4-diol?
The canonical SMILES for 3-aminononane-1,4-diol is CCCCCC(O)C(N)CCO.
What is the InChIKey of 3-aminononane-1,4-diol?
The InChIKey is QODQZWIUAXGSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2/c1-2-3-4-5-9(12)8(10)6-7-11/h8-9,11-12H,2-7,10H2,1H3.
What are the key properties of 3-aminononane-1,4-diol?
3-aminononane-1,4-diol has a molecular weight of 175.27 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminononane-1,4-diol is sourced from PubChem (CID 87704254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).