4-[(2-chloroprop-2-enylamino)methyl]oxan-4-ol

C9H16ClNO2 — CID 81130191

IUPAC4-[(2-chloroprop-2-enylamino)methyl]oxan-4-ol
SMILESC=C(Cl)CNCC1(O)CCOCC1
InChIInChI=1S/C9H16ClNO2/c1-8(10)6-11-7-9(12)2-4-13-5-3-9/h11-12H,1-7H2
InChIKeyZHCXTARMWOQLHB-UHFFFAOYSA-N
MW205.68 g/mol
LogP0.87
Rot. Bonds4

About 4-[(2-chloroprop-2-enylamino)methyl]oxan-4-ol

4-[(2-chloroprop-2-enylamino)methyl]oxan-4-ol (PubChem CID 81130191) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is 4-[(2-chloroprop-2-enylamino)methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[(2-chloroprop-2-enylamino)methyl]oxan-4-ol
PubChem CID81130191
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Name4-[(2-chloroprop-2-enylamino)methyl]oxan-4-ol
SMILESC=C(Cl)CNCC1(O)CCOCC1
InChIInChI=1S/C9H16ClNO2/c1-8(10)6-11-7-9(12)2-4-13-5-3-9/h11-12H,1-7H2
InChIKeyZHCXTARMWOQLHB-UHFFFAOYSA-N
XLogP0.87
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroprop-2-enylamino)methyl]oxan-4-ol?
The IUPAC name of 4-[(2-chloroprop-2-enylamino)methyl]oxan-4-ol (CID 81130191) is 4-[(2-chloroprop-2-enylamino)methyl]oxan-4-ol.
What is the SMILES notation for 4-[(2-chloroprop-2-enylamino)methyl]oxan-4-ol?
The canonical SMILES for 4-[(2-chloroprop-2-enylamino)methyl]oxan-4-ol is C=C(Cl)CNCC1(O)CCOCC1.
What is the InChIKey of 4-[(2-chloroprop-2-enylamino)methyl]oxan-4-ol?
The InChIKey is ZHCXTARMWOQLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-8(10)6-11-7-9(12)2-4-13-5-3-9/h11-12H,1-7H2.
What are the key properties of 4-[(2-chloroprop-2-enylamino)methyl]oxan-4-ol?
4-[(2-chloroprop-2-enylamino)methyl]oxan-4-ol has a molecular weight of 205.68 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroprop-2-enylamino)methyl]oxan-4-ol is sourced from PubChem (CID 81130191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).