tert-butyl N-amino-N-benzylcarbamate;tert-butyl N-benzyl-N-(2,3-dimethylanilino)carbamate

C32H44N4O4 — CID 158926814

IUPACtert-butyl N-amino-N-benzylcarbamate;tert-butyl N-benzyl-N-(2,3-dimethylanilino)carbamate
SMILESCC(C)(C)OC(=O)N(N)Cc1ccccc1.Cc1cccc(NN(Cc2ccccc2)C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C20H26N2O2.C12H18N2O2/c1-15-10-9-13-18(16(15)2)21-22(19(23)24-20(3,4)5)14-17-11-7-6-8-12-17;1-12(2,3)16-11(15)14(13)9-10-7-5-4-6-8-10/h6-13,21H,14H2,1-5H3;4-8H,9,13H2,1-3H3
InChIKeyJINWYOYOVITFLT-UHFFFAOYSA-N
MW548.73 g/mol
LogP7.37
Rot. Bonds6

About tert-butyl N-amino-N-benzylcarbamate;tert-butyl N-benzyl-N-(2,3-dimethylanilino)carbamate

tert-butyl N-amino-N-benzylcarbamate;tert-butyl N-benzyl-N-(2,3-dimethylanilino)carbamate (PubChem CID 158926814) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is tert-butyl N-amino-N-benzylcarbamate;tert-butyl N-benzyl-N-(2,3-dimethylanilino)carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-benzylcarbamate;tert-butyl N-benzyl-N-(2,3-dimethylanilino)carbamate
PubChem CID158926814
Molecular FormulaC32H44N4O4
Molecular Weight548.73 g/mol
Exact Mass548.34
IUPAC Nametert-butyl N-amino-N-benzylcarbamate;tert-butyl N-benzyl-N-(2,3-dimethylanilino)carbamate
SMILESCC(C)(C)OC(=O)N(N)Cc1ccccc1.Cc1cccc(NN(Cc2ccccc2)C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C20H26N2O2.C12H18N2O2/c1-15-10-9-13-18(16(15)2)21-22(19(23)24-20(3,4)5)14-17-11-7-6-8-12-17;1-12(2,3)16-11(15)14(13)9-10-7-5-4-6-8-10/h6-13,21H,14H2,1-5H3;4-8H,9,13H2,1-3H3
InChIKeyJINWYOYOVITFLT-UHFFFAOYSA-N
XLogP7.37
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380
tert-butyl N-amino-N-[(4-hydroxyphenyl)methyl]carbamate
CID 151301292
tert-butyl N-amino-N-[(3,4-dimethylphenyl)methyl]carbamate
CID 142774143
methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 70478202
tert-butyl N-benzyl-N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate
CID 174869791
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
amino(benzyl)carbamoperoxoic acid
CID 139935569
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
benzoic acid;N-benzyl-2,3-dimethylaniline
CID 175448548
N-benzyl-2,3-dimethylaniline;terephthalic acid
CID 175448533
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-benzylcarbamate;tert-butyl N-benzyl-N-(2,3-dimethylanilino)carbamate?
The IUPAC name of tert-butyl N-amino-N-benzylcarbamate;tert-butyl N-benzyl-N-(2,3-dimethylanilino)carbamate (CID 158926814) is tert-butyl N-amino-N-benzylcarbamate;tert-butyl N-benzyl-N-(2,3-dimethylanilino)carbamate.
What is the SMILES notation for tert-butyl N-amino-N-benzylcarbamate;tert-butyl N-benzyl-N-(2,3-dimethylanilino)carbamate?
The canonical SMILES for tert-butyl N-amino-N-benzylcarbamate;tert-butyl N-benzyl-N-(2,3-dimethylanilino)carbamate is CC(C)(C)OC(=O)N(N)Cc1ccccc1.Cc1cccc(NN(Cc2ccccc2)C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl N-amino-N-benzylcarbamate;tert-butyl N-benzyl-N-(2,3-dimethylanilino)carbamate?
The InChIKey is JINWYOYOVITFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2.C12H18N2O2/c1-15-10-9-13-18(16(15)2)21-22(19(23)24-20(3,4)5)14-17-11-7-6-8-12-17;1-12(2,3)16-11(15)14(13)9-10-7-5-4-6-8-10/h6-13,21H,14H2,1-5H3;4-8H,9,13H2,1-3H3.
What are the key properties of tert-butyl N-amino-N-benzylcarbamate;tert-butyl N-benzyl-N-(2,3-dimethylanilino)carbamate?
tert-butyl N-amino-N-benzylcarbamate;tert-butyl N-benzyl-N-(2,3-dimethylanilino)carbamate has a molecular weight of 548.73 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-benzylcarbamate;tert-butyl N-benzyl-N-(2,3-dimethylanilino)carbamate is sourced from PubChem (CID 158926814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).