[1-(pentylamino)ethylamino]methanediol

C8H20N2O2 — CID 174609669

IUPAC[1-(pentylamino)ethylamino]methanediol
SMILESCCCCCNC(C)NC(O)O
InChIInChI=1S/C8H20N2O2/c1-3-4-5-6-9-7(2)10-8(11)12/h7-12H,3-6H2,1-2H3
InChIKeyVVNLRKREWGVWND-UHFFFAOYSA-N
MW176.26 g/mol
LogP-0.03
Rot. Bonds7

About [1-(pentylamino)ethylamino]methanediol

[1-(pentylamino)ethylamino]methanediol (PubChem CID 174609669) has the molecular formula C8H20N2O2 and a molecular weight of 176.26 g/mol. Its IUPAC name is [1-(pentylamino)ethylamino]methanediol.

Molecular Properties

Compound Name[1-(pentylamino)ethylamino]methanediol
PubChem CID174609669
Molecular FormulaC8H20N2O2
Molecular Weight176.26 g/mol
Exact Mass176.15
IUPAC Name[1-(pentylamino)ethylamino]methanediol
SMILESCCCCCNC(C)NC(O)O
InChIInChI=1S/C8H20N2O2/c1-3-4-5-6-9-7(2)10-8(11)12/h7-12H,3-6H2,1-2H3
InChIKeyVVNLRKREWGVWND-UHFFFAOYSA-N
XLogP-0.03
TPSA64.52 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 ≤ 5-0.03
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 [1-(pentylamino)ethylamino]methanediol?
The IUPAC name of [1-(pentylamino)ethylamino]methanediol (CID 174609669) is [1-(pentylamino)ethylamino]methanediol.
What is the SMILES notation for [1-(pentylamino)ethylamino]methanediol?
The canonical SMILES for [1-(pentylamino)ethylamino]methanediol is CCCCCNC(C)NC(O)O.
What is the InChIKey of [1-(pentylamino)ethylamino]methanediol?
The InChIKey is VVNLRKREWGVWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O2/c1-3-4-5-6-9-7(2)10-8(11)12/h7-12H,3-6H2,1-2H3.
What are the key properties of [1-(pentylamino)ethylamino]methanediol?
[1-(pentylamino)ethylamino]methanediol has a molecular weight of 176.26 g/mol, XLogP of -0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(pentylamino)ethylamino]methanediol is sourced from PubChem (CID 174609669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).