(4aR,10aR)-4-ethyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride

C14H20ClNO2 — CID 67005480

IUPAC(4aR,10aR)-4-ethyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride
SMILESCCN1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl
InChIInChI=1S/C14H19NO2.ClH/c1-2-15-6-7-17-14-9-11-10(8-12(14)15)4-3-5-13(11)16;/h3-5,12,14,16H,2,6-9H2,1H3;1H/t12-,14-;/m1./s1
InChIKeyKCKWHKILLFYIKF-QMDUSEKHSA-N
MW269.77 g/mol
LogP2.00
Rot. Bonds1

About (4aR,10aR)-4-ethyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride

(4aR,10aR)-4-ethyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride (PubChem CID 67005480) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is (4aR,10aR)-4-ethyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride.

Molecular Properties

Compound Name(4aR,10aR)-4-ethyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride
PubChem CID67005480
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name(4aR,10aR)-4-ethyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride
SMILESCCN1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl
InChIInChI=1S/C14H19NO2.ClH/c1-2-15-6-7-17-14-9-11-10(8-12(14)15)4-3-5-13(11)16;/h3-5,12,14,16H,2,6-9H2,1H3;1H/t12-,14-;/m1./s1
InChIKeyKCKWHKILLFYIKF-QMDUSEKHSA-N
XLogP2.00
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,10aR)-4-ethyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride?
The IUPAC name of (4aR,10aR)-4-ethyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride (CID 67005480) is (4aR,10aR)-4-ethyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride.
What is the SMILES notation for (4aR,10aR)-4-ethyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride?
The canonical SMILES for (4aR,10aR)-4-ethyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride is CCN1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl.
What is the InChIKey of (4aR,10aR)-4-ethyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride?
The InChIKey is KCKWHKILLFYIKF-QMDUSEKHSA-N. The full InChI is InChI=1S/C14H19NO2.ClH/c1-2-15-6-7-17-14-9-11-10(8-12(14)15)4-3-5-13(11)16;/h3-5,12,14,16H,2,6-9H2,1H3;1H/t12-,14-;/m1./s1.
What are the key properties of (4aR,10aR)-4-ethyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride?
(4aR,10aR)-4-ethyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride has a molecular weight of 269.77 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aR)-4-ethyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride is sourced from PubChem (CID 67005480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).