hexane;methylaminomethanetriol

C8H21NO3 — CID 174923369

IUPAChexane;methylaminomethanetriol
SMILESCCCCCC.CNC(O)(O)O
InChIInChI=1S/C6H14.C2H7NO3/c1-3-5-6-4-2;1-3-2(4,5)6/h3-6H2,1-2H3;3-6H,1H3
InChIKeyPFCJLIXVRUSJPN-UHFFFAOYSA-N
MW179.26 g/mol
LogP0.38
Rot. Bonds4

About hexane;methylaminomethanetriol

hexane;methylaminomethanetriol (PubChem CID 174923369) has the molecular formula C8H21NO3 and a molecular weight of 179.26 g/mol. Its IUPAC name is hexane;methylaminomethanetriol.

Molecular Properties

Compound Namehexane;methylaminomethanetriol
PubChem CID174923369
Molecular FormulaC8H21NO3
Molecular Weight179.26 g/mol
Exact Mass179.15
IUPAC Namehexane;methylaminomethanetriol
SMILESCCCCCC.CNC(O)(O)O
InChIInChI=1S/C6H14.C2H7NO3/c1-3-5-6-4-2;1-3-2(4,5)6/h3-6H2,1-2H3;3-6H,1H3
InChIKeyPFCJLIXVRUSJPN-UHFFFAOYSA-N
XLogP0.38
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methylmethanamine;octadecane
CID 18446151
CID 175738153
CID 175738153
hexadecane;N-methylmethanamine;hydrobromide
CID 174351414
2-(methylamino)-4-octadecyldocosan-2-ol
CID 175450823
hexane;hypochlorous acid
CID 88775298
methanol;undecane
CID 161373911
1-(dodecylamino)ethane-1,1-diol
CID 23198053
1-(hydroxyamino)hexane-1,1-diol
CID 88704988
2-methyl-1-(methylamino)undecan-2-ol
CID 66039125
triacontane-1,1,1-triol
CID 87376487
7-hexylhexadecan-7-ol
CID 141253911
docosane-10,10-diol
CID 20528880

Frequently Asked Questions

What is the IUPAC name of hexane;methylaminomethanetriol?
The IUPAC name of hexane;methylaminomethanetriol (CID 174923369) is hexane;methylaminomethanetriol.
What is the SMILES notation for hexane;methylaminomethanetriol?
The canonical SMILES for hexane;methylaminomethanetriol is CCCCCC.CNC(O)(O)O.
What is the InChIKey of hexane;methylaminomethanetriol?
The InChIKey is PFCJLIXVRUSJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C2H7NO3/c1-3-5-6-4-2;1-3-2(4,5)6/h3-6H2,1-2H3;3-6H,1H3.
What are the key properties of hexane;methylaminomethanetriol?
hexane;methylaminomethanetriol has a molecular weight of 179.26 g/mol, XLogP of 0.38, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;methylaminomethanetriol is sourced from PubChem (CID 174923369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).