1,2-diaminohexane-1,1-diol

C6H16N2O2 — CID 19776231

IUPAC1,2-diaminohexane-1,1-diol
SMILESCCCCC(N)C(N)(O)O
InChIInChI=1S/C6H16N2O2/c1-2-3-4-5(7)6(8,9)10/h5,9-10H,2-4,7-8H2,1H3
InChIKeyPSFXWMXOAKDKKX-UHFFFAOYSA-N
MW148.21 g/mol
LogP-0.90
Rot. Bonds4

About 1,2-diaminohexane-1,1-diol

1,2-diaminohexane-1,1-diol (PubChem CID 19776231) has the molecular formula C6H16N2O2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 1,2-diaminohexane-1,1-diol.

Molecular Properties

Compound Name1,2-diaminohexane-1,1-diol
PubChem CID19776231
Molecular FormulaC6H16N2O2
Molecular Weight148.21 g/mol
Exact Mass148.12
IUPAC Name1,2-diaminohexane-1,1-diol
SMILESCCCCC(N)C(N)(O)O
InChIInChI=1S/C6H16N2O2/c1-2-3-4-5(7)6(8,9)10/h5,9-10H,2-4,7-8H2,1H3
InChIKeyPSFXWMXOAKDKKX-UHFFFAOYSA-N
XLogP-0.90
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-aminoheptane-1,1,1-triol
CID 90384529
1,1,1-trifluorohexan-2-amine
CID 50998628
2-aminotetradecane-1,1,1-triol;hydrochloride
CID 173374049
2,2-difluoroheptan-3-amine
CID 130605107
(2R)-1,1,1-trifluorohexan-2-amine;hydrochloride
CID 171203125
4,4-dimethylnonan-5-amine
CID 87513740
4,5-diaminodecan-5-ol
CID 155745471
14-aminohexacosane-13,13-diol
CID 19607501
2-methyldecane-2,3-diamine
CID 87934186
(3S)-2,2-dimethyloctan-3-amine
CID 93237613
15-tetradecyltriacontane-15,16-diamine
CID 129286411
(3R)-2,2-dimethylpentadecan-3-amine
CID 124525155

Frequently Asked Questions

What is the IUPAC name of 1,2-diaminohexane-1,1-diol?
The IUPAC name of 1,2-diaminohexane-1,1-diol (CID 19776231) is 1,2-diaminohexane-1,1-diol.
What is the SMILES notation for 1,2-diaminohexane-1,1-diol?
The canonical SMILES for 1,2-diaminohexane-1,1-diol is CCCCC(N)C(N)(O)O.
What is the InChIKey of 1,2-diaminohexane-1,1-diol?
The InChIKey is PSFXWMXOAKDKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O2/c1-2-3-4-5(7)6(8,9)10/h5,9-10H,2-4,7-8H2,1H3.
What are the key properties of 1,2-diaminohexane-1,1-diol?
1,2-diaminohexane-1,1-diol has a molecular weight of 148.21 g/mol, XLogP of -0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diaminohexane-1,1-diol is sourced from PubChem (CID 19776231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).