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

C15H22ClNO2 — CID 67004998

IUPAC(4aR,10aR)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride
SMILESCCCN1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl
InChIInChI=1S/C15H21NO2.ClH/c1-2-6-16-7-8-18-15-10-12-11(9-13(15)16)4-3-5-14(12)17;/h3-5,13,15,17H,2,6-10H2,1H3;1H/t13-,15-;/m1./s1
InChIKeyQHEGMGPPIVQXIK-SWYZXDRTSA-N
MW283.80 g/mol
LogP2.39
Rot. Bonds2

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

(4aR,10aR)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride (PubChem CID 67004998) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is (4aR,10aR)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride.

Molecular Properties

Compound Name(4aR,10aR)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride
PubChem CID67004998
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name(4aR,10aR)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride
SMILESCCCN1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl
InChIInChI=1S/C15H21NO2.ClH/c1-2-6-16-7-8-18-15-10-12-11(9-13(15)16)4-3-5-14(12)17;/h3-5,13,15,17H,2,6-10H2,1H3;1H/t13-,15-;/m1./s1
InChIKeyQHEGMGPPIVQXIK-SWYZXDRTSA-N
XLogP2.39
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

Naxagolide
CID 57533
2-(N-phenethyl-N-propyl)amino-5-hydroxytetralin
CID 1240
Naxagolide Hydrochloride
CID 57532
5-OH-Dpat
CID 172267
(+/-)-PPHT hydrochloride
CID 11957671
4-Propyl-3,4,4a,5,6,10b-hexahydro-2H-naphtho(1,2-b)(1,4)oxazin-9-ol
CID 10060538
(S)-6-Dipropylamino-5,6,7,8-tetrahydro-naphthalen-1-ol
CID 11299620
(9R,10R)-17-(2-ethoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-ol
CID 44325125
(9R,10R)-17-(2-methoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-ol
CID 44325133
(4aR,10aR)-4-ethyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride
CID 67005480
(2R,4aR,10aR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride
CID 67005536
Naxagolide C-11
CID 11426080

Frequently Asked Questions

What is the IUPAC name of (4aR,10aR)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride?
The IUPAC name of (4aR,10aR)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride (CID 67004998) is (4aR,10aR)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride.
What is the SMILES notation for (4aR,10aR)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride?
The canonical SMILES for (4aR,10aR)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride is CCCN1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl.
What is the InChIKey of (4aR,10aR)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride?
The InChIKey is QHEGMGPPIVQXIK-SWYZXDRTSA-N. The full InChI is InChI=1S/C15H21NO2.ClH/c1-2-6-16-7-8-18-15-10-12-11(9-13(15)16)4-3-5-14(12)17;/h3-5,13,15,17H,2,6-10H2,1H3;1H/t13-,15-;/m1./s1.
What are the key properties of (4aR,10aR)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride?
(4aR,10aR)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride has a molecular weight of 283.80 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aR)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride is sourced from PubChem (CID 67004998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).