2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane

C29H35NO3 — CID 158666821

IUPAC2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane
SMILESCCC.NCCC1CCc2cc(OCc3ccc(-c4ccc5c(c4)OCO5)cc3)ccc2C1
InChIInChI=1S/C26H27NO3.C3H8/c27-12-11-18-1-6-22-14-24(9-7-21(22)13-18)28-16-19-2-4-20(5-3-19)23-8-10-25-26(15-23)30-17-29-25;1-3-2/h2-5,7-10,14-15,18H,1,6,11-13,16-17,27H2;3H2,1-2H3
InChIKeyIDLQSIXGFGQYMR-UHFFFAOYSA-N
MW445.60 g/mol
LogP6.53
Rot. Bonds6

About 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane

2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane (PubChem CID 158666821) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane.

Molecular Properties

Compound Name2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane
PubChem CID158666821
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane
SMILESCCC.NCCC1CCc2cc(OCc3ccc(-c4ccc5c(c4)OCO5)cc3)ccc2C1
InChIInChI=1S/C26H27NO3.C3H8/c27-12-11-18-1-6-22-14-24(9-7-21(22)13-18)28-16-19-2-4-20(5-3-19)23-8-10-25-26(15-23)30-17-29-25;1-3-2/h2-5,7-10,14-15,18H,1,6,11-13,16-17,27H2;3H2,1-2H3
InChIKeyIDLQSIXGFGQYMR-UHFFFAOYSA-N
XLogP6.53
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-[(4-naphthalen-2-ylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane
CID 158187299
propane;[6-[(4-pyridin-3-ylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine
CID 157495481
N,N-dimethyl-4-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]butan-1-amine
CID 18361489
hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium
CID 91416199
N,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride
CID 18361575
[3-[4-[[6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]phenyl]methanol
CID 59091076
2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine
CID 18361484
N-methyl-1-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine
CID 18361491
[6-[[4-(2-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine
CID 20700046
N,N-dimethyl-2-[6-[[4-(2,3,4-trimethoxy-6-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;hydrochloride
CID 18361500
2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine
CID 105350223
6-(4-ethoxyphenyl)-2-octyl-1,2,3,4-tetrahydronaphthalene
CID 20500248

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane?
The IUPAC name of 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane (CID 158666821) is 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane.
What is the SMILES notation for 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane?
The canonical SMILES for 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane is CCC.NCCC1CCc2cc(OCc3ccc(-c4ccc5c(c4)OCO5)cc3)ccc2C1.
What is the InChIKey of 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane?
The InChIKey is IDLQSIXGFGQYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3.C3H8/c27-12-11-18-1-6-22-14-24(9-7-21(22)13-18)28-16-19-2-4-20(5-3-19)23-8-10-25-26(15-23)30-17-29-25;1-3-2/h2-5,7-10,14-15,18H,1,6,11-13,16-17,27H2;3H2,1-2H3.
What are the key properties of 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane?
2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane has a molecular weight of 445.60 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;propane is sourced from PubChem (CID 158666821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).