tert-butyl 2-[(benzylideneamino)-methylamino]acetate

C14H20N2O2 — CID 171137612

IUPACtert-butyl 2-[(benzylideneamino)-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)N=Cc1ccccc1
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)11-16(4)15-10-12-8-6-5-7-9-12/h5-10H,11H2,1-4H3
InChIKeyDRZJKHZGVQVGIP-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.29
Rot. Bonds4

About tert-butyl 2-[(benzylideneamino)-methylamino]acetate

tert-butyl 2-[(benzylideneamino)-methylamino]acetate (PubChem CID 171137612) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is tert-butyl 2-[(benzylideneamino)-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(benzylideneamino)-methylamino]acetate
PubChem CID171137612
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nametert-butyl 2-[(benzylideneamino)-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)N=Cc1ccccc1
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)11-16(4)15-10-12-8-6-5-7-9-12/h5-10H,11H2,1-4H3
InChIKeyDRZJKHZGVQVGIP-UHFFFAOYSA-N
XLogP2.29
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[benzoyl(methyl)amino]acetate
CID 78991310
tert-butyl N-(2-amino-2-methylpropyl)-N-methylcarbamate;tert-butyl N-[2-(benzylideneamino)-2-methylpropyl]-N-methylcarbamate
CID 158220484
tert-butyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 134867312
tert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate
CID 11195611
tert-butyl (3R,4R)-4-(benzylideneamino)-4-(4-methylphenyl)-3-phenylbutanoate
CID 101029468
tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 45101145
tert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate
CID 141035816
(E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid
CID 87528276
tert-butyl 2-[[(1S)-1-[4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]-2-methoxyethyl]-methylamino]acetate
CID 125496653
tert-butyl N-[(2Z)-2-amino-2-[(E)-benzylidenehydrazinylidene]ethyl]carbamate
CID 54672196
tert-butyl N-[[4-[(benzylideneamino)methyl]phenyl]methyl]carbamate
CID 101473638
tert-butyl 2-[amino(methyl)amino]acetate
CID 11805056

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(benzylideneamino)-methylamino]acetate?
The IUPAC name of tert-butyl 2-[(benzylideneamino)-methylamino]acetate (CID 171137612) is tert-butyl 2-[(benzylideneamino)-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(benzylideneamino)-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(benzylideneamino)-methylamino]acetate is CN(CC(=O)OC(C)(C)C)N=Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[(benzylideneamino)-methylamino]acetate?
The InChIKey is DRZJKHZGVQVGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)11-16(4)15-10-12-8-6-5-7-9-12/h5-10H,11H2,1-4H3.
What are the key properties of tert-butyl 2-[(benzylideneamino)-methylamino]acetate?
tert-butyl 2-[(benzylideneamino)-methylamino]acetate has a molecular weight of 248.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(benzylideneamino)-methylamino]acetate is sourced from PubChem (CID 171137612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).