tert-butyl N-[2-[[4-(aminomethyl)phenoxy]amino]-2-oxoethyl]carbamate

C14H21N3O4 — CID 139495707

IUPACtert-butyl N-[2-[[4-(aminomethyl)phenoxy]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NOc1ccc(CN)cc1
InChIInChI=1S/C14H21N3O4/c1-14(2,3)20-13(19)16-9-12(18)17-21-11-6-4-10(8-15)5-7-11/h4-7H,8-9,15H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyJUEHGPVNJCGXAC-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.08
Rot. Bonds5

About tert-butyl N-[2-[[4-(aminomethyl)phenoxy]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-(aminomethyl)phenoxy]amino]-2-oxoethyl]carbamate (PubChem CID 139495707) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(aminomethyl)phenoxy]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(aminomethyl)phenoxy]amino]-2-oxoethyl]carbamate
PubChem CID139495707
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nametert-butyl N-[2-[[4-(aminomethyl)phenoxy]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NOc1ccc(CN)cc1
InChIInChI=1S/C14H21N3O4/c1-14(2,3)20-13(19)16-9-12(18)17-21-11-6-4-10(8-15)5-7-11/h4-7H,8-9,15H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyJUEHGPVNJCGXAC-UHFFFAOYSA-N
XLogP1.08
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 176719173
tert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70570674
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434
tert-butyl N-[2-[[4-(methylamino)phenyl]methylamino]-2-oxoethyl]carbamate
CID 142045307
tert-butyl N-(4-methylphenoxy)carbamate
CID 10104993
tert-butyl N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]carbamate
CID 75526718
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647377

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(aminomethyl)phenoxy]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-(aminomethyl)phenoxy]amino]-2-oxoethyl]carbamate (CID 139495707) is tert-butyl N-[2-[[4-(aminomethyl)phenoxy]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(aminomethyl)phenoxy]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(aminomethyl)phenoxy]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NOc1ccc(CN)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-(aminomethyl)phenoxy]amino]-2-oxoethyl]carbamate?
The InChIKey is JUEHGPVNJCGXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-14(2,3)20-13(19)16-9-12(18)17-21-11-6-4-10(8-15)5-7-11/h4-7H,8-9,15H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of tert-butyl N-[2-[[4-(aminomethyl)phenoxy]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-(aminomethyl)phenoxy]amino]-2-oxoethyl]carbamate has a molecular weight of 295.34 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-(aminomethyl)phenoxy]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 139495707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).