tert-butyl N-[4-(aminomethyl)-2,6-dideuteriophenyl]carbamate

C12H18N2O2 — CID 132507033

IUPACtert-butyl N-[4-(aminomethyl)-2,6-dideuteriophenyl]carbamate
SMILES[2H]c1cc(CN)cc([2H])c1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-10-6-4-9(8-13)5-7-10/h4-7H,8,13H2,1-3H3,(H,14,15)/i6D,7D
InChIKeyURXUHALBOWYXJZ-QFIQSOQBSA-N
MW224.30 g/mol
LogP2.49
Rot. Bonds2

About tert-butyl N-[4-(aminomethyl)-2,6-dideuteriophenyl]carbamate

tert-butyl N-[4-(aminomethyl)-2,6-dideuteriophenyl]carbamate (PubChem CID 132507033) has the molecular formula C12H18N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl N-[4-(aminomethyl)-2,6-dideuteriophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(aminomethyl)-2,6-dideuteriophenyl]carbamate
PubChem CID132507033
Molecular FormulaC12H18N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nametert-butyl N-[4-(aminomethyl)-2,6-dideuteriophenyl]carbamate
SMILES[2H]c1cc(CN)cc([2H])c1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-10-6-4-9(8-13)5-7-10/h4-7H,8,13H2,1-3H3,(H,14,15)/i6D,7D
InChIKeyURXUHALBOWYXJZ-QFIQSOQBSA-N
XLogP2.49
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-[4-(aminomethyl)phenyl]phenyl]carbamate
CID 59206790
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
tert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate
CID 174453472
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
2-[(2-methylpropan-2-yl)oxy]ethyl N-[4-(aminomethyl)phenyl]carbamate
CID 112588469
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
tert-butyl N-[4-(bromomethoxy)phenyl]carbamate
CID 142798016
tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647377

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(aminomethyl)-2,6-dideuteriophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(aminomethyl)-2,6-dideuteriophenyl]carbamate (CID 132507033) is tert-butyl N-[4-(aminomethyl)-2,6-dideuteriophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(aminomethyl)-2,6-dideuteriophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(aminomethyl)-2,6-dideuteriophenyl]carbamate is [2H]c1cc(CN)cc([2H])c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(aminomethyl)-2,6-dideuteriophenyl]carbamate?
The InChIKey is URXUHALBOWYXJZ-QFIQSOQBSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-10-6-4-9(8-13)5-7-10/h4-7H,8,13H2,1-3H3,(H,14,15)/i6D,7D.
What are the key properties of tert-butyl N-[4-(aminomethyl)-2,6-dideuteriophenyl]carbamate?
tert-butyl N-[4-(aminomethyl)-2,6-dideuteriophenyl]carbamate has a molecular weight of 224.30 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(aminomethyl)-2,6-dideuteriophenyl]carbamate is sourced from PubChem (CID 132507033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).