1-[[4-(propylaminomethyl)oxan-4-yl]methyl]pyrrolidine-3,4-diol

C14H28N2O3 — CID 106674033

IUPAC1-[[4-(propylaminomethyl)oxan-4-yl]methyl]pyrrolidine-3,4-diol
SMILESCCCNCC1(CN2CC(O)C(O)C2)CCOCC1
InChIInChI=1S/C14H28N2O3/c1-2-5-15-10-14(3-6-19-7-4-14)11-16-8-12(17)13(18)9-16/h12-13,15,17-18H,2-11H2,1H3
InChIKeyKOBMMGCKVMPCOD-UHFFFAOYSA-N
MW272.39 g/mol
LogP-0.18
Rot. Bonds6

About 1-[[4-(propylaminomethyl)oxan-4-yl]methyl]pyrrolidine-3,4-diol

1-[[4-(propylaminomethyl)oxan-4-yl]methyl]pyrrolidine-3,4-diol (PubChem CID 106674033) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-[[4-(propylaminomethyl)oxan-4-yl]methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[[4-(propylaminomethyl)oxan-4-yl]methyl]pyrrolidine-3,4-diol
PubChem CID106674033
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name1-[[4-(propylaminomethyl)oxan-4-yl]methyl]pyrrolidine-3,4-diol
SMILESCCCNCC1(CN2CC(O)C(O)C2)CCOCC1
InChIInChI=1S/C14H28N2O3/c1-2-5-15-10-14(3-6-19-7-4-14)11-16-8-12(17)13(18)9-16/h12-13,15,17-18H,2-11H2,1H3
InChIKeyKOBMMGCKVMPCOD-UHFFFAOYSA-N
XLogP-0.18
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]oxan-4-yl]methyl]propan-1-amine
CID 104960649
1-[[4-[(2-methylpropylamino)methyl]oxan-4-yl]methyl]pyrrolidine-3,4-diol
CID 106674199
N-[[4-[(4-methylpiperidin-1-yl)methyl]oxan-4-yl]methyl]propan-1-amine
CID 62391631
N-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]oxan-4-yl]methyl]propan-1-amine
CID 103502607
N-[[4-[(3-ethylpiperidin-1-yl)methyl]oxan-4-yl]methyl]propan-1-amine
CID 62391828
1-[[4-[(cyclopropylamino)methyl]oxan-4-yl]methyl]pyrrolidine-3,4-diol
CID 106674198
8-[[4-(propylaminomethyl)oxan-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63770336
N-[[3-(morpholin-4-ylmethyl)oxolan-3-yl]methyl]propan-1-amine
CID 62263535
N-[[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]oxan-4-yl]methyl]propan-1-amine
CID 55066713
4-methyl-1-[[3-(propylaminomethyl)oxan-3-yl]methyl]piperidin-3-ol
CID 102967061
4-methyl-1-[[3-(propylaminomethyl)oxolan-3-yl]methyl]piperidin-4-ol
CID 81115170
N-[[4-[(2-methylpyrrolidin-1-yl)methyl]oxan-4-yl]methyl]propan-1-amine
CID 55066618

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(propylaminomethyl)oxan-4-yl]methyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[[4-(propylaminomethyl)oxan-4-yl]methyl]pyrrolidine-3,4-diol (CID 106674033) is 1-[[4-(propylaminomethyl)oxan-4-yl]methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[[4-(propylaminomethyl)oxan-4-yl]methyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[[4-(propylaminomethyl)oxan-4-yl]methyl]pyrrolidine-3,4-diol is CCCNCC1(CN2CC(O)C(O)C2)CCOCC1.
What is the InChIKey of 1-[[4-(propylaminomethyl)oxan-4-yl]methyl]pyrrolidine-3,4-diol?
The InChIKey is KOBMMGCKVMPCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-2-5-15-10-14(3-6-19-7-4-14)11-16-8-12(17)13(18)9-16/h12-13,15,17-18H,2-11H2,1H3.
What are the key properties of 1-[[4-(propylaminomethyl)oxan-4-yl]methyl]pyrrolidine-3,4-diol?
1-[[4-(propylaminomethyl)oxan-4-yl]methyl]pyrrolidine-3,4-diol has a molecular weight of 272.39 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(propylaminomethyl)oxan-4-yl]methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106674033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).