methyl 6-(tert-butylamino)-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride

C23H30ClNO4 — CID 21425625

IUPACmethyl 6-(tert-butylamino)-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride
SMILESCOC(=O)c1c(OCc2ccccc2)ccc2c1CCC(NC(C)(C)C)C2O.Cl
InChIInChI=1S/C23H29NO4.ClH/c1-23(2,3)24-18-12-10-16-17(21(18)25)11-13-19(20(16)22(26)27-4)28-14-15-8-6-5-7-9-15;/h5-9,11,13,18,21,24-25H,10,12,14H2,1-4H3;1H
InChIKeyWJYYXIBEJOKJOW-UHFFFAOYSA-N
MW419.95 g/mol
LogP4.21
Rot. Bonds5

About methyl 6-(tert-butylamino)-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride

methyl 6-(tert-butylamino)-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride (PubChem CID 21425625) has the molecular formula C23H30ClNO4 and a molecular weight of 419.95 g/mol. Its IUPAC name is methyl 6-(tert-butylamino)-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-(tert-butylamino)-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride
PubChem CID21425625
Molecular FormulaC23H30ClNO4
Molecular Weight419.95 g/mol
Exact Mass419.19
IUPAC Namemethyl 6-(tert-butylamino)-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride
SMILESCOC(=O)c1c(OCc2ccccc2)ccc2c1CCC(NC(C)(C)C)C2O.Cl
InChIInChI=1S/C23H29NO4.ClH/c1-23(2,3)24-18-12-10-16-17(21(18)25)11-13-19(20(16)22(26)27-4)28-14-15-8-6-5-7-9-15;/h5-9,11,13,18,21,24-25H,10,12,14H2,1-4H3;1H
InChIKeyWJYYXIBEJOKJOW-UHFFFAOYSA-N
XLogP4.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 6-(tert-butylamino)-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride with MolForge

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Related Compounds

(5R,6R)-6-amino-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrochloride
CID 13067471
5-(2-hydroxyethyl)-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 13286542
2-(cyclopentylamino)-5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 13274742
methyl 6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 13393056
5-[benzyl(methyl)amino]-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol;oxalic acid
CID 21425573
benzyl N-(6-amino-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylcarbamate;hydrochloride
CID 21425537
N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methoxy-4-phenylmethoxybenzamide
CID 86886993
methyl 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoate
CID 178077070
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
2-[1-(1H-indol-3-yl)propan-2-ylamino]-5-nitro-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride
CID 21425561
methyl 3-(2-morpholin-4-ylethylamino)-4-phenylmethoxybenzoate
CID 90211616
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814

Frequently Asked Questions

What is the IUPAC name of methyl 6-(tert-butylamino)-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride?
The IUPAC name of methyl 6-(tert-butylamino)-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride (CID 21425625) is methyl 6-(tert-butylamino)-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 6-(tert-butylamino)-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 6-(tert-butylamino)-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride is COC(=O)c1c(OCc2ccccc2)ccc2c1CCC(NC(C)(C)C)C2O.Cl.
What is the InChIKey of methyl 6-(tert-butylamino)-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride?
The InChIKey is WJYYXIBEJOKJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4.ClH/c1-23(2,3)24-18-12-10-16-17(21(18)25)11-13-19(20(16)22(26)27-4)28-14-15-8-6-5-7-9-15;/h5-9,11,13,18,21,24-25H,10,12,14H2,1-4H3;1H.
What are the key properties of methyl 6-(tert-butylamino)-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride?
methyl 6-(tert-butylamino)-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride has a molecular weight of 419.95 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(tert-butylamino)-5-hydroxy-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride is sourced from PubChem (CID 21425625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).