tert-butyl N-[2-[(2-butoxyethylamino)methyl]-3-methylbutyl]carbamate

C17H36N2O3 — CID 107441998

IUPACtert-butyl N-[2-[(2-butoxyethylamino)methyl]-3-methylbutyl]carbamate
SMILESCCCCOCCNCC(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H36N2O3/c1-7-8-10-21-11-9-18-12-15(14(2)3)13-19-16(20)22-17(4,5)6/h14-15,18H,7-13H2,1-6H3,(H,19,20)
InChIKeyACHBZTQBURVRFB-UHFFFAOYSA-N
MW316.49 g/mol
LogP3.19
Rot. Bonds11

About tert-butyl N-[2-[(2-butoxyethylamino)methyl]-3-methylbutyl]carbamate

tert-butyl N-[2-[(2-butoxyethylamino)methyl]-3-methylbutyl]carbamate (PubChem CID 107441998) has the molecular formula C17H36N2O3 and a molecular weight of 316.49 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-butoxyethylamino)methyl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-butoxyethylamino)methyl]-3-methylbutyl]carbamate
PubChem CID107441998
Molecular FormulaC17H36N2O3
Molecular Weight316.49 g/mol
Exact Mass316.27
IUPAC Nametert-butyl N-[2-[(2-butoxyethylamino)methyl]-3-methylbutyl]carbamate
SMILESCCCCOCCNCC(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H36N2O3/c1-7-8-10-21-11-9-18-12-15(14(2)3)13-19-16(20)22-17(4,5)6/h14-15,18H,7-13H2,1-6H3,(H,19,20)
InChIKeyACHBZTQBURVRFB-UHFFFAOYSA-N
XLogP3.19
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-butoxyethylamino)methyl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-butoxyethylamino)methyl]-3-methylbutyl]carbamate (CID 107441998) is tert-butyl N-[2-[(2-butoxyethylamino)methyl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-butoxyethylamino)methyl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-butoxyethylamino)methyl]-3-methylbutyl]carbamate is CCCCOCCNCC(CNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[2-[(2-butoxyethylamino)methyl]-3-methylbutyl]carbamate?
The InChIKey is ACHBZTQBURVRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O3/c1-7-8-10-21-11-9-18-12-15(14(2)3)13-19-16(20)22-17(4,5)6/h14-15,18H,7-13H2,1-6H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[(2-butoxyethylamino)methyl]-3-methylbutyl]carbamate?
tert-butyl N-[2-[(2-butoxyethylamino)methyl]-3-methylbutyl]carbamate has a molecular weight of 316.49 g/mol, XLogP of 3.19, 11 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-butoxyethylamino)methyl]-3-methylbutyl]carbamate is sourced from PubChem (CID 107441998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).