tert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate

C18H30N2O4 — CID 134426854

IUPACtert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate
SMILESCOc1cc(CC(C)N(C)C(=O)OC(C)(C)C)ccc1OCCN
InChIInChI=1S/C18H30N2O4/c1-13(20(5)17(21)24-18(2,3)4)11-14-7-8-15(23-10-9-19)16(12-14)22-6/h7-8,12-13H,9-11,19H2,1-6H3
InChIKeyKTKPHNJIWJMHAS-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.83
Rot. Bonds7

About tert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate (PubChem CID 134426854) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate
PubChem CID134426854
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Nametert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate
SMILESCOc1cc(CC(C)N(C)C(=O)OC(C)(C)C)ccc1OCCN
InChIInChI=1S/C18H30N2O4/c1-13(20(5)17(21)24-18(2,3)4)11-14-7-8-15(23-10-9-19)16(12-14)22-6/h7-8,12-13H,9-11,19H2,1-6H3
InChIKeyKTKPHNJIWJMHAS-UHFFFAOYSA-N
XLogP2.83
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-aminopropyl)-2-methoxyphenoxy]propanamide
CID 60906561
tert-butyl N-[(2R)-1-(1-benzofuran-5-yl)propan-2-yl]-N-methylcarbamate
CID 168745505
tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate
CID 168763872
tert-butyl 3-[4-(hydroxymethyl)-2-methoxyphenoxy]propanoate
CID 107742324
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
tert-butyl N-[2-(2-hydroxyphenoxy)ethyl]-N-[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]carbamate
CID 11340591
methyl 2-amino-3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 170884590
tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
[2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
CID 22507393
2-[4-(2-aminopropyl)-2-methoxyphenoxy]-N,N-dimethylacetamide
CID 54929408
tert-butyl (3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxybutanoate
CID 172822587
3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751641

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate (CID 134426854) is tert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate is COc1cc(CC(C)N(C)C(=O)OC(C)(C)C)ccc1OCCN.
What is the InChIKey of tert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate?
The InChIKey is KTKPHNJIWJMHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-13(20(5)17(21)24-18(2,3)4)11-14-7-8-15(23-10-9-19)16(12-14)22-6/h7-8,12-13H,9-11,19H2,1-6H3.
What are the key properties of tert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate has a molecular weight of 338.45 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 134426854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).