6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-1,2,3,4-tetrahydroquinoline

C34H46N2O3 — CID 157384712

IUPAC6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-1,2,3,4-tetrahydroquinoline
SMILESCC(C)c1ccc2c(c1)NCCC2.CC(C)c1ccc2c(c1)NCCO2.CC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17N.C11H15NO.C11H14O2/c1-9(2)11-6-5-10-4-3-7-13-12(10)8-11;1-8(2)9-3-4-11-10(7-9)12-5-6-13-11;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10/h5-6,8-9,13H,3-4,7H2,1-2H3;3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3
InChIKeyBLHIIWHDZCUDPZ-UHFFFAOYSA-N
MW530.75 g/mol
LogP8.36
Rot. Bonds3

About 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-1,2,3,4-tetrahydroquinoline

6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-1,2,3,4-tetrahydroquinoline (PubChem CID 157384712) has the molecular formula C34H46N2O3 and a molecular weight of 530.75 g/mol. Its IUPAC name is 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-1,2,3,4-tetrahydroquinoline
PubChem CID157384712
Molecular FormulaC34H46N2O3
Molecular Weight530.75 g/mol
Exact Mass530.35
IUPAC Name6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-1,2,3,4-tetrahydroquinoline
SMILESCC(C)c1ccc2c(c1)NCCC2.CC(C)c1ccc2c(c1)NCCO2.CC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17N.C11H15NO.C11H14O2/c1-9(2)11-6-5-10-4-3-7-13-12(10)8-11;1-8(2)9-3-4-11-10(7-9)12-5-6-13-11;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10/h5-6,8-9,13H,3-4,7H2,1-2H3;3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3
InChIKeyBLHIIWHDZCUDPZ-UHFFFAOYSA-N
XLogP8.36
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-1,2,3,4-tetrahydroquinoline with MolForge

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Related Compounds

(3R,4R)-4-[4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl]-3-(1,2,3,4-tetrahydro-quinolin-7-ylmethoxy)-piperidine
CID 25099190
(3S,4R)-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-N-(1,2,3,4-tetrahydroquinolin-7-ylmethyl)piperidin-3-amine
CID 23647859
US11673883, Example 16
CID 132166339
(3,4-Dimethoxybenzyl)(4-methoxy-3-biphenylyl)amine
CID 784392
7-{(3R,4R)-4-[4-(3-Benzyloxy-propoxy)-phenyl]-piperidin-3-yloxymethyl}-1,2,3,4-tetrahydro-quinoline
CID 9826726
2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline
CID 42598963
2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline
CID 42598965
2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-methoxy-N-(2-phenoxyethyl)aniline
CID 42599213
4-[2-[4-(3,4-Dimethoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine
CID 53320143
2-(2-piperidin-1-ylethoxy)-4-[4-(piperidin-1-ylmethyl)phenyl]-N-(3-piperidin-1-ylpropyl)aniline
CID 145979768
2-[[4-[1-[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-2,2,2-trifluoroethyl]phenyl]methylamino]ethanol
CID 164623579
4-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine
CID 10551930

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-1,2,3,4-tetrahydroquinoline (CID 157384712) is 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-1,2,3,4-tetrahydroquinoline is CC(C)c1ccc2c(c1)NCCC2.CC(C)c1ccc2c(c1)NCCO2.CC(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-1,2,3,4-tetrahydroquinoline?
The InChIKey is BLHIIWHDZCUDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.C11H15NO.C11H14O2/c1-9(2)11-6-5-10-4-3-7-13-12(10)8-11;1-8(2)9-3-4-11-10(7-9)12-5-6-13-11;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10/h5-6,8-9,13H,3-4,7H2,1-2H3;3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-1,2,3,4-tetrahydroquinoline?
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-1,2,3,4-tetrahydroquinoline has a molecular weight of 530.75 g/mol, XLogP of 8.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 157384712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).