benzene;1-methyl-3-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol

C28H35NO2 — CID 145309213

IUPACbenzene;1-methyl-3-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCN1CC(CCOc2ccccc2)C1.Oc1ccc2c(c1)CCCC2.c1ccccc1
InChIInChI=1S/C12H17NO.C10H12O.C6H6/c1-13-9-11(10-13)7-8-14-12-5-3-2-4-6-12;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-4-6-5-3-1/h2-6,11H,7-10H2,1H3;5-7,11H,1-4H2;1-6H
InChIKeyNWDGRAIICBOKKC-UHFFFAOYSA-N
MW417.59 g/mol
LogP5.97
Rot. Bonds4

About benzene;1-methyl-3-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol

benzene;1-methyl-3-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 145309213) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is benzene;1-methyl-3-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Namebenzene;1-methyl-3-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID145309213
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Namebenzene;1-methyl-3-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCN1CC(CCOc2ccccc2)C1.Oc1ccc2c(c1)CCCC2.c1ccccc1
InChIInChI=1S/C12H17NO.C10H12O.C6H6/c1-13-9-11(10-13)7-8-14-12-5-3-2-4-6-12;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-4-6-5-3-1/h2-6,11H,7-10H2,1H3;5-7,11H,1-4H2;1-6H
InChIKeyNWDGRAIICBOKKC-UHFFFAOYSA-N
XLogP5.97
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzene;1-[2-(3-fluorophenoxy)ethyl]-3-propylazetidine;5,6,7,8-tetrahydronaphthalen-2-ol
CID 145309195
acetylene;1,1-difluorocyclohexane;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol
CID 145309212
3-[2-(3-bromophenoxy)ethyl]-1-methylazetidine
CID 84712644
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylaniline;5,6,7,8-tetrahydronaphthalen-2-ol
CID 142915212
(2R)-2-methyl-1-(2-phenoxyethyl)aziridine
CID 122210723
2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 17421094
3-[2-(1,1-dioxothietan-3-yl)ethoxy]phenol
CID 84703325
[2-[2-(1-methylazetidin-3-yl)ethoxy]phenyl]methanamine
CID 84686072
1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 53150715
1-methyl-2-(2-phenoxyethyl)piperidine
CID 23339547
4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]piperidine
CID 26192461
1-methyl-4-[2-(3-methylphenoxy)ethyl]piperidine
CID 58946190

Frequently Asked Questions

What is the IUPAC name of benzene;1-methyl-3-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of benzene;1-methyl-3-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol (CID 145309213) is benzene;1-methyl-3-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for benzene;1-methyl-3-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for benzene;1-methyl-3-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol is CN1CC(CCOc2ccccc2)C1.Oc1ccc2c(c1)CCCC2.c1ccccc1.
What is the InChIKey of benzene;1-methyl-3-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is NWDGRAIICBOKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C10H12O.C6H6/c1-13-9-11(10-13)7-8-14-12-5-3-2-4-6-12;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-4-6-5-3-1/h2-6,11H,7-10H2,1H3;5-7,11H,1-4H2;1-6H.
What are the key properties of benzene;1-methyl-3-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol?
benzene;1-methyl-3-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 417.59 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-methyl-3-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 145309213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).