2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine

C27H33NO5 — CID 134285054

IUPAC2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCOc1cccc(CCc2ccccc2OCCCN(C)C)c1.O=C(O)c1ccccc1O
InChIInChI=1S/C20H27NO2.C7H6O3/c1-21(2)14-7-15-23-20-11-5-4-9-18(20)13-12-17-8-6-10-19(16-17)22-3;8-6-4-2-1-3-5(6)7(9)10/h4-6,8-11,16H,7,12-15H2,1-3H3;1-4,8H,(H,9,10)
InChIKeyWPTCZSSKBWKPOT-UHFFFAOYSA-N
MW451.56 g/mol
LogP4.90
Rot. Bonds10

About 2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine

2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 134285054) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID134285054
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCOc1cccc(CCc2ccccc2OCCCN(C)C)c1.O=C(O)c1ccccc1O
InChIInChI=1S/C20H27NO2.C7H6O3/c1-21(2)14-7-15-23-20-11-5-4-9-18(20)13-12-17-8-6-10-19(16-17)22-3;8-6-4-2-1-3-5(6)7(9)10/h4-6,8-11,16H,7,12-15H2,1-3H3;1-4,8H,(H,9,10)
InChIKeyWPTCZSSKBWKPOT-UHFFFAOYSA-N
XLogP4.90
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]ethanol
CID 20544975
3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate
CID 87800970
N,N-dimethyl-4-[2-(2-phenylethyl)phenoxy]butan-1-amine
CID 3055351
4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717276
4-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717274
3-(3-methoxyphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2935713
2-[2-(3-methoxyphenoxy)ethoxy]benzoic acid
CID 20990666
4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid
CID 169437800
2-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylethanamine
CID 11197455
6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline
CID 25156686
4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine
CID 3055328
(2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol
CID 134296045

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 134285054) is 2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine is COc1cccc(CCc2ccccc2OCCCN(C)C)c1.O=C(O)c1ccccc1O.
What is the InChIKey of 2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is WPTCZSSKBWKPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2.C7H6O3/c1-21(2)14-7-15-23-20-11-5-4-9-18(20)13-12-17-8-6-10-19(16-17)22-3;8-6-4-2-1-3-5(6)7(9)10/h4-6,8-11,16H,7,12-15H2,1-3H3;1-4,8H,(H,9,10).
What are the key properties of 2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?
2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 451.56 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 134285054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).