tert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate

C18H38N2O2 — CID 107245800

IUPACtert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate
SMILESCCCCCCCCNCCN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C18H38N2O2/c1-7-8-9-10-11-12-13-19-14-15-20(16(2)3)17(21)22-18(4,5)6/h16,19H,7-15H2,1-6H3
InChIKeyJVWJUXPZJPGHOY-UHFFFAOYSA-N
MW314.51 g/mol
LogP4.58
Rot. Bonds11

About tert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate

tert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate (PubChem CID 107245800) has the molecular formula C18H38N2O2 and a molecular weight of 314.51 g/mol. Its IUPAC name is tert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate
PubChem CID107245800
Molecular FormulaC18H38N2O2
Molecular Weight314.51 g/mol
Exact Mass314.29
IUPAC Nametert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate
SMILESCCCCCCCCNCCN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C18H38N2O2/c1-7-8-9-10-11-12-13-19-14-15-20(16(2)3)17(21)22-18(4,5)6/h16,19H,7-15H2,1-6H3
InChIKeyJVWJUXPZJPGHOY-UHFFFAOYSA-N
XLogP4.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(hexylamino)propyl]-N-methylcarbamate
CID 107242003
tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245646
tert-butyl N-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethyl]-N-propan-2-ylcarbamate
CID 107245945
tert-butyl N-[2-(2-methylpentan-3-ylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245904
tert-butyl N-[2-(octadecylamino)ethyl]carbamate
CID 168851346
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
N-hexyl-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62573357
N-dodecyl-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 63492456
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl 2-(octylamino)acetate
CID 78913453
tert-butyl N-(3-oxopropyl)-N-propan-2-ylcarbamate
CID 105468762
heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate
CID 139581667

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate (CID 107245800) is tert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate is CCCCCCCCNCCN(C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate?
The InChIKey is JVWJUXPZJPGHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N2O2/c1-7-8-9-10-11-12-13-19-14-15-20(16(2)3)17(21)22-18(4,5)6/h16,19H,7-15H2,1-6H3.
What are the key properties of tert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate?
tert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate has a molecular weight of 314.51 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 107245800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).