ethanamine;propane-1,1-diol

C5H15NO2 — CID 90422212

IUPACethanamine;propane-1,1-diol
SMILESCCC(O)O.CCN
InChIInChI=1S/C3H8O2.C2H7N/c1-2-3(4)5;1-2-3/h3-5H,2H2,1H3;2-3H2,1H3
InChIKeyNSHWZNGCPUDPJM-UHFFFAOYSA-N
MW121.18 g/mol
LogP-0.33
Rot. Bonds1

About ethanamine;propane-1,1-diol

ethanamine;propane-1,1-diol (PubChem CID 90422212) has the molecular formula C5H15NO2 and a molecular weight of 121.18 g/mol. Its IUPAC name is ethanamine;propane-1,1-diol.

Molecular Properties

Compound Nameethanamine;propane-1,1-diol
PubChem CID90422212
Molecular FormulaC5H15NO2
Molecular Weight121.18 g/mol
Exact Mass121.11
IUPAC Nameethanamine;propane-1,1-diol
SMILESCCC(O)O.CCN
InChIInChI=1S/C3H8O2.C2H7N/c1-2-3(4)5;1-2-3/h3-5H,2H2,1H3;2-3H2,1H3
InChIKeyNSHWZNGCPUDPJM-UHFFFAOYSA-N
XLogP-0.33
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methane;propane-1,1-diol
CID 157390682
2-aminoethanol;propane-1,1-diol
CID 88518162
molecular iodine;propane-1,1-diol
CID 141479363
bis(propane-1,1-diol);bis(propan-1-ol)
CID 159811925
ethanamine;methanol
CID 159539719
butane-1,4-diol;propane-1,1-diol
CID 122480179
carbamoylurea;propane-1,1-diol
CID 174530984
butane-1,2-diol;propane-1,1-diol
CID 87697932
1-aminopropan-1-ol;hydrochloride
CID 18547293
ethanamine;yttrium
CID 158796558
ethanamine;dihydrofluoride
CID 173025850
ethanamine;dihydrochloride
CID 173015801

Frequently Asked Questions

What is the IUPAC name of ethanamine;propane-1,1-diol?
The IUPAC name of ethanamine;propane-1,1-diol (CID 90422212) is ethanamine;propane-1,1-diol.
What is the SMILES notation for ethanamine;propane-1,1-diol?
The canonical SMILES for ethanamine;propane-1,1-diol is CCC(O)O.CCN.
What is the InChIKey of ethanamine;propane-1,1-diol?
The InChIKey is NSHWZNGCPUDPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.C2H7N/c1-2-3(4)5;1-2-3/h3-5H,2H2,1H3;2-3H2,1H3.
What are the key properties of ethanamine;propane-1,1-diol?
ethanamine;propane-1,1-diol has a molecular weight of 121.18 g/mol, XLogP of -0.33, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;propane-1,1-diol is sourced from PubChem (CID 90422212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).