tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]carbamate

C14H30N4O4 — CID 87350283

IUPACtert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]carbamate
SMILESCC(C)(C)OC(=O)NCCNN(CCN)C(=O)OC(C)(C)C
InChIInChI=1S/C14H30N4O4/c1-13(2,3)21-11(19)16-8-9-17-18(10-7-15)12(20)22-14(4,5)6/h17H,7-10,15H2,1-6H3,(H,16,19)
InChIKeyROUWNUDOJZCYJY-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.21
Rot. Bonds6

About tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]carbamate

tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]carbamate (PubChem CID 87350283) has the molecular formula C14H30N4O4 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]carbamate
PubChem CID87350283
Molecular FormulaC14H30N4O4
Molecular Weight318.42 g/mol
Exact Mass318.23
IUPAC Nametert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]carbamate
SMILESCC(C)(C)OC(=O)NCCNN(CCN)C(=O)OC(C)(C)C
InChIInChI=1S/C14H30N4O4/c1-13(2,3)21-11(19)16-8-9-17-18(10-7-15)12(20)22-14(4,5)6/h17H,7-10,15H2,1-6H3,(H,16,19)
InChIKeyROUWNUDOJZCYJY-UHFFFAOYSA-N
XLogP1.21
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]carbamate
CID 108864621
tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethylamino]ethyl]amino]ethyl]carbamate
CID 126613496
tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 10958907
tert-butyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11411236
tert-butyl N-(3-aminopropyl)-N-[6-[(2-methylpropan-2-yl)oxycarbonyl-[8-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]octyl]amino]hexyl]carbamate
CID 11803452
tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 10995997
tert-butyl N-(2-hydrazinylethyl)carbamate;hydrochloride
CID 146082291
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine
CID 160721898
tert-butyl N-[2-[[(2R)-2-hydroxypropanoyl]amino]ethyl]carbamate
CID 134128297
tert-butyl N-[2-(dimethylcarbamoylamino)ethyl]carbamate
CID 78978111

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]carbamate?
The IUPAC name of tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]carbamate (CID 87350283) is tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]carbamate.
What is the SMILES notation for tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]carbamate?
The canonical SMILES for tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]carbamate is CC(C)(C)OC(=O)NCCNN(CCN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]carbamate?
The InChIKey is ROUWNUDOJZCYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O4/c1-13(2,3)21-11(19)16-8-9-17-18(10-7-15)12(20)22-14(4,5)6/h17H,7-10,15H2,1-6H3,(H,16,19).
What are the key properties of tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]carbamate?
tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]carbamate has a molecular weight of 318.42 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]carbamate is sourced from PubChem (CID 87350283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).