1,2-diamino-8-hydroxyoctan-3-one

C8H18N2O2 — CID 139476042

IUPAC1,2-diamino-8-hydroxyoctan-3-one
SMILESNCC(N)C(=O)CCCCCO
InChIInChI=1S/C8H18N2O2/c9-6-7(10)8(12)4-2-1-3-5-11/h7,11H,1-6,9-10H2
InChIKeyMLRGDLCKTJVAFU-UHFFFAOYSA-N
MW174.24 g/mol
LogP-0.61
Rot. Bonds7

About 1,2-diamino-8-hydroxyoctan-3-one

1,2-diamino-8-hydroxyoctan-3-one (PubChem CID 139476042) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1,2-diamino-8-hydroxyoctan-3-one.

Molecular Properties

Compound Name1,2-diamino-8-hydroxyoctan-3-one
PubChem CID139476042
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name1,2-diamino-8-hydroxyoctan-3-one
SMILESNCC(N)C(=O)CCCCCO
InChIInChI=1S/C8H18N2O2/c9-6-7(10)8(12)4-2-1-3-5-11/h7,11H,1-6,9-10H2
InChIKeyMLRGDLCKTJVAFU-UHFFFAOYSA-N
XLogP-0.61
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1,2-diaminotetradecan-3-one
CID 94859791
(2S)-1,2-diaminoheptan-3-one
CID 157131527
trisodium;1,2-diaminooctadecan-3-one;triacetate
CID 173291245
2-amino-1-hydroxyoctadecan-3-one
CID 631
6-hydroxyhexanamide
CID 11815390
18-hydroxyoctadecanamide
CID 54261687
(2R)-2-amino-1-hydroxyoctadecan-3-one;hydrochloride
CID 56846070
(4S)-4,23-diamino-2-methyltricosan-5-one
CID 150736114
8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid
CID 170087323
(4S)-4-amino-5-oxohenicosanedioic acid
CID 90040978
2-amino-N-(6-hydroxyhexyl)pent-4-enamide
CID 107842505
1,11-dihydroxyundecan-6-one
CID 14015246

Frequently Asked Questions

What is the IUPAC name of 1,2-diamino-8-hydroxyoctan-3-one?
The IUPAC name of 1,2-diamino-8-hydroxyoctan-3-one (CID 139476042) is 1,2-diamino-8-hydroxyoctan-3-one.
What is the SMILES notation for 1,2-diamino-8-hydroxyoctan-3-one?
The canonical SMILES for 1,2-diamino-8-hydroxyoctan-3-one is NCC(N)C(=O)CCCCCO.
What is the InChIKey of 1,2-diamino-8-hydroxyoctan-3-one?
The InChIKey is MLRGDLCKTJVAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c9-6-7(10)8(12)4-2-1-3-5-11/h7,11H,1-6,9-10H2.
What are the key properties of 1,2-diamino-8-hydroxyoctan-3-one?
1,2-diamino-8-hydroxyoctan-3-one has a molecular weight of 174.24 g/mol, XLogP of -0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diamino-8-hydroxyoctan-3-one is sourced from PubChem (CID 139476042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).