1-amino-3-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-ol

C11H19NO2 — CID 89297913

IUPAC1-amino-3-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-ol
SMILESCC1=CC(OCC(O)CN)=C(C)CC1
InChIInChI=1S/C11H19NO2/c1-8-3-4-9(2)11(5-8)14-7-10(13)6-12/h5,10,13H,3-4,6-7,12H2,1-2H3
InChIKeyVRVHEJXFVUKNMK-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.34
Rot. Bonds4

About 1-amino-3-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-ol

1-amino-3-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-ol (PubChem CID 89297913) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-amino-3-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-ol.

Molecular Properties

Compound Name1-amino-3-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-ol
PubChem CID89297913
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-amino-3-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-ol
SMILESCC1=CC(OCC(O)CN)=C(C)CC1
InChIInChI=1S/C11H19NO2/c1-8-3-4-9(2)11(5-8)14-7-10(13)6-12/h5,10,13H,3-4,6-7,12H2,1-2H3
InChIKeyVRVHEJXFVUKNMK-UHFFFAOYSA-N
XLogP1.34
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-ol?
The IUPAC name of 1-amino-3-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-ol (CID 89297913) is 1-amino-3-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-ol.
What is the SMILES notation for 1-amino-3-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-ol?
The canonical SMILES for 1-amino-3-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-ol is CC1=CC(OCC(O)CN)=C(C)CC1.
What is the InChIKey of 1-amino-3-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-ol?
The InChIKey is VRVHEJXFVUKNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8-3-4-9(2)11(5-8)14-7-10(13)6-12/h5,10,13H,3-4,6-7,12H2,1-2H3.
What are the key properties of 1-amino-3-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-ol?
1-amino-3-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-ol has a molecular weight of 197.28 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-ol is sourced from PubChem (CID 89297913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).