3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

C44H66N2O2 — CID 158165087

IUPAC3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
SMILESCC.CC.CC.CC.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)NCCO2
InChIInChI=1S/C10H12.C9H11N.C9H10O.C8H9NO.4C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;4*1-2/h1-2,5-6H,3-4,7-8H2;1-2,4,6,10H,3,5,7H2;1-2,4,6H,3,5,7H2;1-4,9H,5-6H2;4*1-2H3
InChIKeyFWSXTYHDKDTOOD-UHFFFAOYSA-N
MW655.02 g/mol
LogP12.22
Rot. Bonds

About 3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (PubChem CID 158165087) has the molecular formula C44H66N2O2 and a molecular weight of 655.02 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
PubChem CID158165087
Molecular FormulaC44H66N2O2
Molecular Weight655.02 g/mol
Exact Mass654.51
IUPAC Name3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
SMILESCC.CC.CC.CC.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)NCCO2
InChIInChI=1S/C10H12.C9H11N.C9H10O.C8H9NO.4C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;4*1-2/h1-2,5-6H,3-4,7-8H2;1-2,4,6,10H,3,5,7H2;1-2,4,6H,3,5,7H2;1-4,9H,5-6H2;4*1-2H3
InChIKeyFWSXTYHDKDTOOD-UHFFFAOYSA-N
XLogP12.22
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.02
LogP ≤ 512.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-(5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-amine
CID 10453320
1-(2-Methoxyphenyl)-4-[3-(1-naphthyloxy)propyl]piperazine oxalate
CID 2924460
{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-amine
CID 10692100
{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-((S)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-amine
CID 10786888
N-(2-phenoxyethyl)-2-[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline
CID 42598727
2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline
CID 42598963
8-(4-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-piperidin-3-yloxymethyl)-1,2,3,4-tetrahydro-quinoline
CID 44342269
(6aS)-11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 53318565
(+)-R-11-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butoxy)-N-propylnoraporphine
CID 53321194
11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 53325137
(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
CID 166627682

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
The IUPAC name of 3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (CID 158165087) is 3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is CC.CC.CC.CC.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)NCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
The InChIKey is FWSXTYHDKDTOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C9H11N.C9H10O.C8H9NO.4C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;4*1-2/h1-2,5-6H,3-4,7-8H2;1-2,4,6,10H,3,5,7H2;1-2,4,6H,3,5,7H2;1-4,9H,5-6H2;4*1-2H3.
What are the key properties of 3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline has a molecular weight of 655.02 g/mol, XLogP of 12.22, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;ethane;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 158165087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).