tert-butyl N-[3-methyl-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]butyl]carbamate

C17H34N2O3 — CID 107442859

IUPACtert-butyl N-[3-methyl-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]butyl]carbamate
SMILESC=C(C)COCCNCC(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H34N2O3/c1-13(2)12-21-9-8-18-10-15(14(3)4)11-19-16(20)22-17(5,6)7/h14-15,18H,1,8-12H2,2-7H3,(H,19,20)
InChIKeyMDRVZSKBUVFJEW-UHFFFAOYSA-N
MW314.47 g/mol
LogP2.97
Rot. Bonds10

About tert-butyl N-[3-methyl-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]butyl]carbamate

tert-butyl N-[3-methyl-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]butyl]carbamate (PubChem CID 107442859) has the molecular formula C17H34N2O3 and a molecular weight of 314.47 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]butyl]carbamate
PubChem CID107442859
Molecular FormulaC17H34N2O3
Molecular Weight314.47 g/mol
Exact Mass314.26
IUPAC Nametert-butyl N-[3-methyl-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]butyl]carbamate
SMILESC=C(C)COCCNCC(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H34N2O3/c1-13(2)12-21-9-8-18-10-15(14(3)4)11-19-16(20)22-17(5,6)7/h14-15,18H,1,8-12H2,2-7H3,(H,19,20)
InChIKeyMDRVZSKBUVFJEW-UHFFFAOYSA-N
XLogP2.97
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]butyl]carbamate
CID 166661703
tert-butyl N-[4-amino-3-[2-(2-methylprop-2-enoxy)ethylamino]butyl]carbamate
CID 102730521
tert-butyl N-[3-amino-2-[2-(2-methylprop-2-enoxy)ethylamino]propyl]carbamate
CID 102730522
tert-butyl N-[4-amino-3-[2-(2-methylprop-2-enoxy)ethylamino]butan-2-yl]carbamate
CID 102730523
Tert-butyl 3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]piperidine-1-carboxylate
CID 103769123
Tert-butyl 4-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]piperidine-1-carboxylate
CID 103769130
tert-butyl N-[2-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3-methylbutyl]carbamate
CID 105906338
tert-butyl N-[2-[(2-but-3-enoxyethylamino)methyl]-3-methylbutyl]carbamate
CID 106397008
tert-butyl N-[2-[(2-ethoxyethylamino)methyl]-3-methylbutyl]carbamate
CID 107441394
tert-butyl N-[2-[(2-butoxyethylamino)methyl]-3-methylbutyl]carbamate
CID 107441998
tert-butyl N-[3-methyl-2-[[2-(3-methylbutoxy)ethylamino]methyl]butyl]carbamate
CID 107442115
tert-butyl N-[3-methyl-2-[(2-propan-2-yloxyethylamino)methyl]butyl]carbamate
CID 107442699

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]butyl]carbamate (CID 107442859) is tert-butyl N-[3-methyl-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]butyl]carbamate is C=C(C)COCCNCC(CNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]butyl]carbamate?
The InChIKey is MDRVZSKBUVFJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O3/c1-13(2)12-21-9-8-18-10-15(14(3)4)11-19-16(20)22-17(5,6)7/h14-15,18H,1,8-12H2,2-7H3,(H,19,20).
What are the key properties of tert-butyl N-[3-methyl-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]butyl]carbamate?
tert-butyl N-[3-methyl-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]butyl]carbamate has a molecular weight of 314.47 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]butyl]carbamate is sourced from PubChem (CID 107442859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).