3,8-diaminooctane-1,4-diol

C8H20N2O2 — CID 57166953

IUPAC3,8-diaminooctane-1,4-diol
SMILESNCCCCC(O)C(N)CCO
InChIInChI=1S/C8H20N2O2/c9-5-2-1-3-8(12)7(10)4-6-11/h7-8,11-12H,1-6,9-10H2
InChIKeyFAAJDFUWEQWWTN-UHFFFAOYSA-N
MW176.26 g/mol
LogP-0.81
Rot. Bonds7

About 3,8-diaminooctane-1,4-diol

3,8-diaminooctane-1,4-diol (PubChem CID 57166953) has the molecular formula C8H20N2O2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3,8-diaminooctane-1,4-diol.

Molecular Properties

Compound Name3,8-diaminooctane-1,4-diol
PubChem CID57166953
Molecular FormulaC8H20N2O2
Molecular Weight176.26 g/mol
Exact Mass176.15
IUPAC Name3,8-diaminooctane-1,4-diol
SMILESNCCCCC(O)C(N)CCO
InChIInChI=1S/C8H20N2O2/c9-5-2-1-3-8(12)7(10)4-6-11/h7-8,11-12H,1-6,9-10H2
InChIKeyFAAJDFUWEQWWTN-UHFFFAOYSA-N
XLogP-0.81
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-aminononane-1,4-diol
CID 87704254
10,18-diaminooctadecan-9-ol
CID 19842914
1,6-diaminohexan-1-ol
CID 57008257
8-aminooctane-1,4-diol
CID 123424341
(6R,7S)-dodecane-1,6,7,12-tetramine
CID 124604183
octadecane-1,6,7,18-tetramine
CID 56630973
13-aminoheptacosan-12-ol
CID 118194809
14-aminotetradecane-1,1-diol
CID 87370531
(4S,5S)-4-aminotridecan-5-ol
CID 10584805
3,7-diaminoheptane-1,1,1,2-tetrol
CID 57012436
1-aminoheptane-1,2,7-triol
CID 87845993
pentacosane-1,13,25-triamine
CID 174653759

Frequently Asked Questions

What is the IUPAC name of 3,8-diaminooctane-1,4-diol?
The IUPAC name of 3,8-diaminooctane-1,4-diol (CID 57166953) is 3,8-diaminooctane-1,4-diol.
What is the SMILES notation for 3,8-diaminooctane-1,4-diol?
The canonical SMILES for 3,8-diaminooctane-1,4-diol is NCCCCC(O)C(N)CCO.
What is the InChIKey of 3,8-diaminooctane-1,4-diol?
The InChIKey is FAAJDFUWEQWWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O2/c9-5-2-1-3-8(12)7(10)4-6-11/h7-8,11-12H,1-6,9-10H2.
What are the key properties of 3,8-diaminooctane-1,4-diol?
3,8-diaminooctane-1,4-diol has a molecular weight of 176.26 g/mol, XLogP of -0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diaminooctane-1,4-diol is sourced from PubChem (CID 57166953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).