methanol;propylaminomethanol;hydrate

C6H21NO4 — CID 173447379

IUPACmethanol;propylaminomethanol;hydrate
SMILESCCCNCO.CO.CO.O
InChIInChI=1S/C4H11NO.2CH4O.H2O/c1-2-3-5-4-6;2*1-2;/h5-6H,2-4H2,1H3;2*2H,1H3;1H2
InChIKeyZORKQVYJWLNCDX-UHFFFAOYSA-N
MW171.24 g/mol
LogP-1.67
Rot. Bonds3

About methanol;propylaminomethanol;hydrate

methanol;propylaminomethanol;hydrate (PubChem CID 173447379) has the molecular formula C6H21NO4 and a molecular weight of 171.24 g/mol. Its IUPAC name is methanol;propylaminomethanol;hydrate.

Molecular Properties

Compound Namemethanol;propylaminomethanol;hydrate
PubChem CID173447379
Molecular FormulaC6H21NO4
Molecular Weight171.24 g/mol
Exact Mass171.15
IUPAC Namemethanol;propylaminomethanol;hydrate
SMILESCCCNCO.CO.CO.O
InChIInChI=1S/C4H11NO.2CH4O.H2O/c1-2-3-5-4-6;2*1-2;/h5-6H,2-4H2,1H3;2*2H,1H3;1H2
InChIKeyZORKQVYJWLNCDX-UHFFFAOYSA-N
XLogP-1.67
TPSA104.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-1.67
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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Frequently Asked Questions

What is the IUPAC name of methanol;propylaminomethanol;hydrate?
The IUPAC name of methanol;propylaminomethanol;hydrate (CID 173447379) is methanol;propylaminomethanol;hydrate.
What is the SMILES notation for methanol;propylaminomethanol;hydrate?
The canonical SMILES for methanol;propylaminomethanol;hydrate is CCCNCO.CO.CO.O.
What is the InChIKey of methanol;propylaminomethanol;hydrate?
The InChIKey is ZORKQVYJWLNCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO.2CH4O.H2O/c1-2-3-5-4-6;2*1-2;/h5-6H,2-4H2,1H3;2*2H,1H3;1H2.
What are the key properties of methanol;propylaminomethanol;hydrate?
methanol;propylaminomethanol;hydrate has a molecular weight of 171.24 g/mol, XLogP of -1.67, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;propylaminomethanol;hydrate is sourced from PubChem (CID 173447379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).