tert-butyl N-[2-(2-hydroxyethyl)-3-methoxyphenyl]carbamate;2,3-dihydro-1-benzofuran-4-amine

C22H30N2O5 — CID 131726230

IUPACtert-butyl N-[2-(2-hydroxyethyl)-3-methoxyphenyl]carbamate;2,3-dihydro-1-benzofuran-4-amine
SMILESCOc1cccc(NC(=O)OC(C)(C)C)c1CCO.Nc1cccc2c1CCO2
InChIInChI=1S/C14H21NO4.C8H9NO/c1-14(2,3)19-13(17)15-11-6-5-7-12(18-4)10(11)8-9-16;9-7-2-1-3-8-6(7)4-5-10-8/h5-7,16H,8-9H2,1-4H3,(H,15,17);1-3H,4-5,9H2
InChIKeyXUKYPMZVEBTHBV-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.78
Rot. Bonds4

About tert-butyl N-[2-(2-hydroxyethyl)-3-methoxyphenyl]carbamate;2,3-dihydro-1-benzofuran-4-amine

tert-butyl N-[2-(2-hydroxyethyl)-3-methoxyphenyl]carbamate;2,3-dihydro-1-benzofuran-4-amine (PubChem CID 131726230) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is tert-butyl N-[2-(2-hydroxyethyl)-3-methoxyphenyl]carbamate;2,3-dihydro-1-benzofuran-4-amine.

Molecular Properties

Compound Nametert-butyl N-[2-(2-hydroxyethyl)-3-methoxyphenyl]carbamate;2,3-dihydro-1-benzofuran-4-amine
PubChem CID131726230
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Nametert-butyl N-[2-(2-hydroxyethyl)-3-methoxyphenyl]carbamate;2,3-dihydro-1-benzofuran-4-amine
SMILESCOc1cccc(NC(=O)OC(C)(C)C)c1CCO.Nc1cccc2c1CCO2
InChIInChI=1S/C14H21NO4.C8H9NO/c1-14(2,3)19-13(17)15-11-6-5-7-12(18-4)10(11)8-9-16;9-7-2-1-3-8-6(7)4-5-10-8/h5-7,16H,8-9H2,1-4H3,(H,15,17);1-3H,4-5,9H2
InChIKeyXUKYPMZVEBTHBV-UHFFFAOYSA-N
XLogP3.78
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-hydroxy-3-methoxyphenyl)carbamate
CID 10955644
tert-butyl N-(2-iodo-3-methoxyphenyl)carbamate
CID 10760197
tert-butyl N-[(2S)-1-(2-amino-6-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 15529439
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
tert-butyl N-(2-fluoro-3-methoxyphenyl)carbamate;molecular hydrogen
CID 158506120
tert-butyl N-[2-(hydroxymethyl)-3-methylphenyl]carbamate
CID 14368463
tert-butyl N-[2-(2-aminoethoxy)phenyl]carbamate
CID 22620024
[2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate
CID 174448482
tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate
CID 156812573
tert-butyl N-[3-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]carbamate
CID 167266134
tert-butyl N-[4-(3-hydroxypropyl)-2-methoxyphenyl]carbamate
CID 117451587
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-hydroxyethyl)-3-methoxyphenyl]carbamate;2,3-dihydro-1-benzofuran-4-amine?
The IUPAC name of tert-butyl N-[2-(2-hydroxyethyl)-3-methoxyphenyl]carbamate;2,3-dihydro-1-benzofuran-4-amine (CID 131726230) is tert-butyl N-[2-(2-hydroxyethyl)-3-methoxyphenyl]carbamate;2,3-dihydro-1-benzofuran-4-amine.
What is the SMILES notation for tert-butyl N-[2-(2-hydroxyethyl)-3-methoxyphenyl]carbamate;2,3-dihydro-1-benzofuran-4-amine?
The canonical SMILES for tert-butyl N-[2-(2-hydroxyethyl)-3-methoxyphenyl]carbamate;2,3-dihydro-1-benzofuran-4-amine is COc1cccc(NC(=O)OC(C)(C)C)c1CCO.Nc1cccc2c1CCO2.
What is the InChIKey of tert-butyl N-[2-(2-hydroxyethyl)-3-methoxyphenyl]carbamate;2,3-dihydro-1-benzofuran-4-amine?
The InChIKey is XUKYPMZVEBTHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4.C8H9NO/c1-14(2,3)19-13(17)15-11-6-5-7-12(18-4)10(11)8-9-16;9-7-2-1-3-8-6(7)4-5-10-8/h5-7,16H,8-9H2,1-4H3,(H,15,17);1-3H,4-5,9H2.
What are the key properties of tert-butyl N-[2-(2-hydroxyethyl)-3-methoxyphenyl]carbamate;2,3-dihydro-1-benzofuran-4-amine?
tert-butyl N-[2-(2-hydroxyethyl)-3-methoxyphenyl]carbamate;2,3-dihydro-1-benzofuran-4-amine has a molecular weight of 402.49 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-hydroxyethyl)-3-methoxyphenyl]carbamate;2,3-dihydro-1-benzofuran-4-amine is sourced from PubChem (CID 131726230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).