3-(cyclohex-3-en-1-ylamino)propane-1,2-diol

C9H17NO2 — CID 77098999

IUPAC3-(cyclohex-3-en-1-ylamino)propane-1,2-diol
SMILESOCC(O)CNC1CC=CCC1
InChIInChI=1S/C9H17NO2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h1-2,8-12H,3-7H2
InChIKeySMRQBQGJDYYRFD-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.04
Rot. Bonds4

About 3-(cyclohex-3-en-1-ylamino)propane-1,2-diol

3-(cyclohex-3-en-1-ylamino)propane-1,2-diol (PubChem CID 77098999) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-(cyclohex-3-en-1-ylamino)propane-1,2-diol.

Molecular Properties

Compound Name3-(cyclohex-3-en-1-ylamino)propane-1,2-diol
PubChem CID77098999
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-(cyclohex-3-en-1-ylamino)propane-1,2-diol
SMILESOCC(O)CNC1CC=CCC1
InChIInChI=1S/C9H17NO2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h1-2,8-12H,3-7H2
InChIKeySMRQBQGJDYYRFD-UHFFFAOYSA-N
XLogP0.04
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohex-3-en-1-ylamino)propane-1,2-diol?
The IUPAC name of 3-(cyclohex-3-en-1-ylamino)propane-1,2-diol (CID 77098999) is 3-(cyclohex-3-en-1-ylamino)propane-1,2-diol.
What is the SMILES notation for 3-(cyclohex-3-en-1-ylamino)propane-1,2-diol?
The canonical SMILES for 3-(cyclohex-3-en-1-ylamino)propane-1,2-diol is OCC(O)CNC1CC=CCC1.
What is the InChIKey of 3-(cyclohex-3-en-1-ylamino)propane-1,2-diol?
The InChIKey is SMRQBQGJDYYRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h1-2,8-12H,3-7H2.
What are the key properties of 3-(cyclohex-3-en-1-ylamino)propane-1,2-diol?
3-(cyclohex-3-en-1-ylamino)propane-1,2-diol has a molecular weight of 171.24 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohex-3-en-1-ylamino)propane-1,2-diol is sourced from PubChem (CID 77098999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).