tert-butyl N-(2-amino-5-cyanophenyl)carbamate

C12H15N3O2 — CID 18545768

IUPACtert-butyl N-(2-amino-5-cyanophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C#N)ccc1N
InChIInChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-10-6-8(7-13)4-5-9(10)14/h4-6H,14H2,1-3H3,(H,15,16)
InChIKeyXHPKRHHURHVQFW-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.49
Rot. Bonds1

About tert-butyl N-(2-amino-5-cyanophenyl)carbamate

tert-butyl N-(2-amino-5-cyanophenyl)carbamate (PubChem CID 18545768) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is tert-butyl N-(2-amino-5-cyanophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-amino-5-cyanophenyl)carbamate
PubChem CID18545768
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Nametert-butyl N-(2-amino-5-cyanophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C#N)ccc1N
InChIInChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-10-6-8(7-13)4-5-9(10)14/h4-6H,14H2,1-3H3,(H,15,16)
InChIKeyXHPKRHHURHVQFW-UHFFFAOYSA-N
XLogP2.49
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(1-aminoethyl)-4-cyanophenyl]carbamate
CID 174337768
[4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid
CID 142785533
tert-butyl N-[5-cyano-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 168926547
(2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 90220259
tert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)carbamate
CID 57343042
tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate
CID 141034856
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl N-(2-amino-5-pyrrolidin-1-ylphenyl)carbamate
CID 146281522
tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate
CID 166606828
methyl N-(5-cyano-2-methylphenyl)carbamate
CID 62065723
tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
CID 130270700
tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69487918

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-5-cyanophenyl)carbamate?
The IUPAC name of tert-butyl N-(2-amino-5-cyanophenyl)carbamate (CID 18545768) is tert-butyl N-(2-amino-5-cyanophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-amino-5-cyanophenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-amino-5-cyanophenyl)carbamate is CC(C)(C)OC(=O)Nc1cc(C#N)ccc1N.
What is the InChIKey of tert-butyl N-(2-amino-5-cyanophenyl)carbamate?
The InChIKey is XHPKRHHURHVQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-10-6-8(7-13)4-5-9(10)14/h4-6H,14H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(2-amino-5-cyanophenyl)carbamate?
tert-butyl N-(2-amino-5-cyanophenyl)carbamate has a molecular weight of 233.27 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-5-cyanophenyl)carbamate is sourced from PubChem (CID 18545768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).