tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate

C21H28N2O2 — CID 70021346

IUPACtert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H28N2O2/c1-21(2,3)25-20(24)23(17-19-12-8-5-9-13-19)15-14-22-16-18-10-6-4-7-11-18/h4-13,22H,14-17H2,1-3H3
InChIKeyASSQXUXCGDUFDI-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.21
Rot. Bonds7

About tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate

tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate (PubChem CID 70021346) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
PubChem CID70021346
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Nametert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H28N2O2/c1-21(2,3)25-20(24)23(17-19-12-8-5-9-13-19)15-14-22-16-18-10-6-4-7-11-18/h4-13,22H,14-17H2,1-3H3
InChIKeyASSQXUXCGDUFDI-UHFFFAOYSA-N
XLogP4.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.21
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-[2-(benzylamino)ethyl]-N-tert-butylcarbamate
CID 107444459
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate
CID 22006341
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
CID 146629993
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
tert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate
CID 103846743
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
CID 154080815
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate (CID 70021346) is tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate is CC(C)(C)OC(=O)N(CCNCc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate?
The InChIKey is ASSQXUXCGDUFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-21(2,3)25-20(24)23(17-19-12-8-5-9-13-19)15-14-22-16-18-10-6-4-7-11-18/h4-13,22H,14-17H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate?
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate has a molecular weight of 340.47 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate is sourced from PubChem (CID 70021346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).