tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline

C17H22N6O6 — CID 161033777

IUPACtert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline
SMILESCC(C)(C)OC(=O)Nc1cc(N)cc(N)c1.Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O2.C6H5N3O4/c1-11(2,3)16-10(15)14-9-5-7(12)4-8(13)6-9;7-4-1-5(8(10)11)3-6(2-4)9(12)13/h4-6H,12-13H2,1-3H3,(H,14,15);1-3H,7H2
InChIKeyTZZBZMXYRMLNHA-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.28
Rot. Bonds3

About tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline

tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline (PubChem CID 161033777) has the molecular formula C17H22N6O6 and a molecular weight of 406.40 g/mol. Its IUPAC name is tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline.

Molecular Properties

Compound Nametert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline
PubChem CID161033777
Molecular FormulaC17H22N6O6
Molecular Weight406.40 g/mol
Exact Mass406.16
IUPAC Nametert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline
SMILESCC(C)(C)OC(=O)Nc1cc(N)cc(N)c1.Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O2.C6H5N3O4/c1-11(2,3)16-10(15)14-9-5-7(12)4-8(13)6-9;7-4-1-5(8(10)11)3-6(2-4)9(12)13/h4-6H,12-13H2,1-3H3,(H,14,15);1-3H,7H2
InChIKeyTZZBZMXYRMLNHA-UHFFFAOYSA-N
XLogP3.28
TPSA202.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-amino-5-nitrophenyl)carbamate
CID 118491345
tert-butyl N-(3-iodo-5-nitrophenyl)carbamate
CID 66545168
tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate
CID 68784282
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 27662819
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane
CID 143884913
tert-butyl N-(4-amino-3,5-diiodophenyl)carbamate
CID 15273422
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate
CID 157043927
tert-butyl N-(4-amino-3-cyano-5-methylphenyl)carbamate
CID 82013863
tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine
CID 161489712

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline?
The IUPAC name of tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline (CID 161033777) is tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline.
What is the SMILES notation for tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline?
The canonical SMILES for tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline is CC(C)(C)OC(=O)Nc1cc(N)cc(N)c1.Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline?
The InChIKey is TZZBZMXYRMLNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2.C6H5N3O4/c1-11(2,3)16-10(15)14-9-5-7(12)4-8(13)6-9;7-4-1-5(8(10)11)3-6(2-4)9(12)13/h4-6H,12-13H2,1-3H3,(H,14,15);1-3H,7H2.
What are the key properties of tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline?
tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline has a molecular weight of 406.40 g/mol, XLogP of 3.28, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline is sourced from PubChem (CID 161033777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).