1-[cyclohex-3-en-1-ylmethyl(2-hydroxypropyl)amino]propan-2-ol

C13H25NO2 — CID 2845922

IUPAC1-[cyclohex-3-en-1-ylmethyl(2-hydroxypropyl)amino]propan-2-ol
SMILESCC(O)CN(CC(C)O)CC1CC=CCC1
InChIInChI=1S/C13H25NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-4,11-13,15-16H,5-10H2,1-2H3
InChIKeyOBFTVZRVSNHQDB-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.41
Rot. Bonds6

About 1-[cyclohex-3-en-1-ylmethyl(2-hydroxypropyl)amino]propan-2-ol

1-[cyclohex-3-en-1-ylmethyl(2-hydroxypropyl)amino]propan-2-ol (PubChem CID 2845922) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-[cyclohex-3-en-1-ylmethyl(2-hydroxypropyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[cyclohex-3-en-1-ylmethyl(2-hydroxypropyl)amino]propan-2-ol
PubChem CID2845922
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-[cyclohex-3-en-1-ylmethyl(2-hydroxypropyl)amino]propan-2-ol
SMILESCC(O)CN(CC(C)O)CC1CC=CCC1
InChIInChI=1S/C13H25NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-4,11-13,15-16H,5-10H2,1-2H3
InChIKeyOBFTVZRVSNHQDB-UHFFFAOYSA-N
XLogP1.41
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
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 1-[cyclohex-3-en-1-ylmethyl(2-hydroxypropyl)amino]propan-2-ol?
The IUPAC name of 1-[cyclohex-3-en-1-ylmethyl(2-hydroxypropyl)amino]propan-2-ol (CID 2845922) is 1-[cyclohex-3-en-1-ylmethyl(2-hydroxypropyl)amino]propan-2-ol.
What is the SMILES notation for 1-[cyclohex-3-en-1-ylmethyl(2-hydroxypropyl)amino]propan-2-ol?
The canonical SMILES for 1-[cyclohex-3-en-1-ylmethyl(2-hydroxypropyl)amino]propan-2-ol is CC(O)CN(CC(C)O)CC1CC=CCC1.
What is the InChIKey of 1-[cyclohex-3-en-1-ylmethyl(2-hydroxypropyl)amino]propan-2-ol?
The InChIKey is OBFTVZRVSNHQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-4,11-13,15-16H,5-10H2,1-2H3.
What are the key properties of 1-[cyclohex-3-en-1-ylmethyl(2-hydroxypropyl)amino]propan-2-ol?
1-[cyclohex-3-en-1-ylmethyl(2-hydroxypropyl)amino]propan-2-ol has a molecular weight of 227.35 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohex-3-en-1-ylmethyl(2-hydroxypropyl)amino]propan-2-ol is sourced from PubChem (CID 2845922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).