tert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate

C28H42N4O6S — CID 160781201

IUPACtert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(N)cc1.CC(C)(C)OC(=O)NCCCOc1ccc(N=S)cc1
InChIInChI=1S/C14H20N2O3S.C14H22N2O3/c1-14(2,3)19-13(17)15-9-4-10-18-12-7-5-11(16-20)6-8-12;1-14(2,3)19-13(17)16-9-4-10-18-12-7-5-11(15)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,15,17);5-8H,4,9-10,15H2,1-3H3,(H,16,17)
InChIKeySAPFHXSSHMAJFW-UHFFFAOYSA-N
MW562.73 g/mol
LogP5.90
Rot. Bonds11

About tert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate

tert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate (PubChem CID 160781201) has the molecular formula C28H42N4O6S and a molecular weight of 562.73 g/mol. Its IUPAC name is tert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate
PubChem CID160781201
Molecular FormulaC28H42N4O6S
Molecular Weight562.73 g/mol
Exact Mass562.28
IUPAC Nametert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(N)cc1.CC(C)(C)OC(=O)NCCCOc1ccc(N=S)cc1
InChIInChI=1S/C14H20N2O3S.C14H22N2O3/c1-14(2,3)19-13(17)15-9-4-10-18-12-7-5-11(16-20)6-8-12;1-14(2,3)19-13(17)16-9-4-10-18-12-7-5-11(15)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,15,17);5-8H,4,9-10,15H2,1-3H3,(H,16,17)
InChIKeySAPFHXSSHMAJFW-UHFFFAOYSA-N
XLogP5.90
TPSA133.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
CID 104932589
tert-butyl N-[3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]propyl]carbamate
CID 167437352
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[3-(4-amino-3-methoxyphenoxy)propyl]carbamate
CID 164576734
tert-butyl N-[3-[5-(4-carbamoylphenoxy)pentoxy]propyl]carbamate
CID 144947801
tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate
CID 59613883
3-(4-aminophenoxy)propylcarbamic acid
CID 22640978
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887325

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate (CID 160781201) is tert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1ccc(N)cc1.CC(C)(C)OC(=O)NCCCOc1ccc(N=S)cc1.
What is the InChIKey of tert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate?
The InChIKey is SAPFHXSSHMAJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S.C14H22N2O3/c1-14(2,3)19-13(17)15-9-4-10-18-12-7-5-11(16-20)6-8-12;1-14(2,3)19-13(17)16-9-4-10-18-12-7-5-11(15)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,15,17);5-8H,4,9-10,15H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate?
tert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate has a molecular weight of 562.73 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate is sourced from PubChem (CID 160781201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).