3-[4-(aminomethyl)oxan-4-yl]oxypropane-1,2-diol

C9H19NO4 — CID 82842314

IUPAC3-[4-(aminomethyl)oxan-4-yl]oxypropane-1,2-diol
SMILESNCC1(OCC(O)CO)CCOCC1
InChIInChI=1S/C9H19NO4/c10-7-9(1-3-13-4-2-9)14-6-8(12)5-11/h8,11-12H,1-7,10H2
InChIKeyCYWGEVFBNUDQSW-UHFFFAOYSA-N
MW205.25 g/mol
LogP-1.14
Rot. Bonds5

About 3-[4-(aminomethyl)oxan-4-yl]oxypropane-1,2-diol

3-[4-(aminomethyl)oxan-4-yl]oxypropane-1,2-diol (PubChem CID 82842314) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is 3-[4-(aminomethyl)oxan-4-yl]oxypropane-1,2-diol.

Molecular Properties

Compound Name3-[4-(aminomethyl)oxan-4-yl]oxypropane-1,2-diol
PubChem CID82842314
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name3-[4-(aminomethyl)oxan-4-yl]oxypropane-1,2-diol
SMILESNCC1(OCC(O)CO)CCOCC1
InChIInChI=1S/C9H19NO4/c10-7-9(1-3-13-4-2-9)14-6-8(12)5-11/h8,11-12H,1-7,10H2
InChIKeyCYWGEVFBNUDQSW-UHFFFAOYSA-N
XLogP-1.14
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)oxan-4-yl]oxypropane-1,2-diol?
The IUPAC name of 3-[4-(aminomethyl)oxan-4-yl]oxypropane-1,2-diol (CID 82842314) is 3-[4-(aminomethyl)oxan-4-yl]oxypropane-1,2-diol.
What is the SMILES notation for 3-[4-(aminomethyl)oxan-4-yl]oxypropane-1,2-diol?
The canonical SMILES for 3-[4-(aminomethyl)oxan-4-yl]oxypropane-1,2-diol is NCC1(OCC(O)CO)CCOCC1.
What is the InChIKey of 3-[4-(aminomethyl)oxan-4-yl]oxypropane-1,2-diol?
The InChIKey is CYWGEVFBNUDQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4/c10-7-9(1-3-13-4-2-9)14-6-8(12)5-11/h8,11-12H,1-7,10H2.
What are the key properties of 3-[4-(aminomethyl)oxan-4-yl]oxypropane-1,2-diol?
3-[4-(aminomethyl)oxan-4-yl]oxypropane-1,2-diol has a molecular weight of 205.25 g/mol, XLogP of -1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)oxan-4-yl]oxypropane-1,2-diol is sourced from PubChem (CID 82842314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).