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

C17H36N2O3 — CID 107245945

IUPACtert-butyl N-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethyl]-N-propan-2-ylcarbamate
SMILESCCC(CC)(CO)CNCCN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H36N2O3/c1-8-17(9-2,13-20)12-18-10-11-19(14(3)4)15(21)22-16(5,6)7/h14,18,20H,8-13H2,1-7H3
InChIKeyXZYAIQNCZJLXPW-UHFFFAOYSA-N
MW316.49 g/mol
LogP3.02
Rot. Bonds9

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

tert-butyl N-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethyl]-N-propan-2-ylcarbamate (PubChem CID 107245945) has the molecular formula C17H36N2O3 and a molecular weight of 316.49 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethyl]-N-propan-2-ylcarbamate
PubChem CID107245945
Molecular FormulaC17H36N2O3
Molecular Weight316.49 g/mol
Exact Mass316.27
IUPAC Nametert-butyl N-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethyl]-N-propan-2-ylcarbamate
SMILESCCC(CC)(CO)CNCCN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H36N2O3/c1-8-17(9-2,13-20)12-18-10-11-19(14(3)4)15(21)22-16(5,6)7/h14,18,20H,8-13H2,1-7H3
InChIKeyXZYAIQNCZJLXPW-UHFFFAOYSA-N
XLogP3.02
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245800
tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245646
tert-butyl N-[2-(2-methylpentan-3-ylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245904
tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245582
tert-butyl N-(3-oxopropyl)-N-propan-2-ylcarbamate
CID 105468762
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
CID 141040791
tert-butyl N-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-N-propylcarbamate
CID 107246113
tert-butyl N-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]carbamate
CID 107248510
tert-butyl N-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245687
tert-butyl N-[2-(furan-2-ylmethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245973
tert-butyl N-[2-[(3-methylcyclobutyl)amino]ethyl]-N-propan-2-ylcarbamate
CID 107245712
tert-butyl N-[2-[(5-bromofuran-2-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245855

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethyl]-N-propan-2-ylcarbamate (CID 107245945) is tert-butyl N-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethyl]-N-propan-2-ylcarbamate is CCC(CC)(CO)CNCCN(C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethyl]-N-propan-2-ylcarbamate?
The InChIKey is XZYAIQNCZJLXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O3/c1-8-17(9-2,13-20)12-18-10-11-19(14(3)4)15(21)22-16(5,6)7/h14,18,20H,8-13H2,1-7H3.
What are the key properties of tert-butyl N-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethyl]-N-propan-2-ylcarbamate?
tert-butyl N-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethyl]-N-propan-2-ylcarbamate has a molecular weight of 316.49 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 107245945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).