1-(propan-2-ylamino)-3-(2-prop-2-enoxycyclohexen-1-yl)oxypropan-2-ol

C15H27NO3 — CID 24870971

IUPAC1-(propan-2-ylamino)-3-(2-prop-2-enoxycyclohexen-1-yl)oxypropan-2-ol
SMILESC=CCOC1=C(OCC(O)CNC(C)C)CCCC1
InChIInChI=1S/C15H27NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4,12-13,16-17H,1,5-11H2,2-3H3
InChIKeyZVNBRQVLWQXLKL-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.35
Rot. Bonds9

About 1-(propan-2-ylamino)-3-(2-prop-2-enoxycyclohexen-1-yl)oxypropan-2-ol

1-(propan-2-ylamino)-3-(2-prop-2-enoxycyclohexen-1-yl)oxypropan-2-ol (PubChem CID 24870971) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-3-(2-prop-2-enoxycyclohexen-1-yl)oxypropan-2-ol.

Molecular Properties

Compound Name1-(propan-2-ylamino)-3-(2-prop-2-enoxycyclohexen-1-yl)oxypropan-2-ol
PubChem CID24870971
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name1-(propan-2-ylamino)-3-(2-prop-2-enoxycyclohexen-1-yl)oxypropan-2-ol
SMILESC=CCOC1=C(OCC(O)CNC(C)C)CCCC1
InChIInChI=1S/C15H27NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4,12-13,16-17H,1,5-11H2,2-3H3
InChIKeyZVNBRQVLWQXLKL-UHFFFAOYSA-N
XLogP2.35
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(propan-2-ylamino)-3-(2-prop-2-enoxycyclohexen-1-yl)oxypropan-2-ol?
The IUPAC name of 1-(propan-2-ylamino)-3-(2-prop-2-enoxycyclohexen-1-yl)oxypropan-2-ol (CID 24870971) is 1-(propan-2-ylamino)-3-(2-prop-2-enoxycyclohexen-1-yl)oxypropan-2-ol.
What is the SMILES notation for 1-(propan-2-ylamino)-3-(2-prop-2-enoxycyclohexen-1-yl)oxypropan-2-ol?
The canonical SMILES for 1-(propan-2-ylamino)-3-(2-prop-2-enoxycyclohexen-1-yl)oxypropan-2-ol is C=CCOC1=C(OCC(O)CNC(C)C)CCCC1.
What is the InChIKey of 1-(propan-2-ylamino)-3-(2-prop-2-enoxycyclohexen-1-yl)oxypropan-2-ol?
The InChIKey is ZVNBRQVLWQXLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4,12-13,16-17H,1,5-11H2,2-3H3.
What are the key properties of 1-(propan-2-ylamino)-3-(2-prop-2-enoxycyclohexen-1-yl)oxypropan-2-ol?
1-(propan-2-ylamino)-3-(2-prop-2-enoxycyclohexen-1-yl)oxypropan-2-ol has a molecular weight of 269.38 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)-3-(2-prop-2-enoxycyclohexen-1-yl)oxypropan-2-ol is sourced from PubChem (CID 24870971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).