tert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate

C21H34N2O4 — CID 139421073

IUPACtert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate
SMILESCOc1cc(N)ccc1OCCC1CCCN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C21H34N2O4/c1-21(2,3)27-20(24)23-12-5-7-16(8-6-13-23)11-14-26-18-10-9-17(22)15-19(18)25-4/h9-10,15-16H,5-8,11-14,22H2,1-4H3
InChIKeyIEYCVRFSFYPOIG-UHFFFAOYSA-N
MW378.51 g/mol
LogP4.47
Rot. Bonds5

About tert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate

tert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate (PubChem CID 139421073) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is tert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate
PubChem CID139421073
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Nametert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate
SMILESCOc1cc(N)ccc1OCCC1CCCN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C21H34N2O4/c1-21(2,3)27-20(24)23-12-5-7-16(8-6-13-23)11-14-26-18-10-9-17(22)15-19(18)25-4/h9-10,15-16H,5-8,11-14,22H2,1-4H3
InChIKeyIEYCVRFSFYPOIG-UHFFFAOYSA-N
XLogP4.47
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 118284892
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CID 171474596
tert-butyl 4-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162754299
tert-butyl (3S)-3-[(5-amino-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 127264139
4-(5-cyclohexylpentoxy)-3-methoxyaniline
CID 27225
tert-butyl 2-(4-amino-2-methoxyphenoxy)acetate
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2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone
CID 62110109
tert-butyl (3R)-3-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97176758
tert-butyl (3S)-3-(2-pyrimidin-2-yloxyethyl)piperidine-1-carboxylate
CID 97172143
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 166174101
tert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate
CID 151002696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate (CID 139421073) is tert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate is COc1cc(N)ccc1OCCC1CCCN(C(=O)OC(C)(C)C)CCC1.
What is the InChIKey of tert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate?
The InChIKey is IEYCVRFSFYPOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-21(2,3)27-20(24)23-12-5-7-16(8-6-13-23)11-14-26-18-10-9-17(22)15-19(18)25-4/h9-10,15-16H,5-8,11-14,22H2,1-4H3.
What are the key properties of tert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate?
tert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate has a molecular weight of 378.51 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate is sourced from PubChem (CID 139421073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).