tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate

C22H32N4O4 — CID 159167301

IUPACtert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N)cc1.CC(C)(C)OC(=O)Nc1ccccc1N
InChIInChI=1S/2C11H16N2O2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h2*4-7H,12H2,1-3H3,(H,13,14)
InChIKeyKLFSJPQRGCQMHO-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.23
Rot. Bonds2

About tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate

tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate (PubChem CID 159167301) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate
PubChem CID159167301
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Nametert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N)cc1.CC(C)(C)OC(=O)Nc1ccccc1N
InChIInChI=1S/2C11H16N2O2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h2*4-7H,12H2,1-3H3,(H,13,14)
InChIKeyKLFSJPQRGCQMHO-UHFFFAOYSA-N
XLogP5.23
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622
tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate
CID 129052010
tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
CID 59266671
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218
tert-butyl N-[2-(2-aminoethoxy)phenyl]carbamate
CID 22620024
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
CID 162109745
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl N-[4-[(4-amino-3-pyridinyl)amino]phenyl]carbamate
CID 178174217
tert-butyl N-(5-amino-2-phenylphenyl)carbamate
CID 68789510
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate?
The IUPAC name of tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate (CID 159167301) is tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate is CC(C)(C)OC(=O)Nc1ccc(N)cc1.CC(C)(C)OC(=O)Nc1ccccc1N.
What is the InChIKey of tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate?
The InChIKey is KLFSJPQRGCQMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H16N2O2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h2*4-7H,12H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate?
tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate has a molecular weight of 416.52 g/mol, XLogP of 5.23, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate is sourced from PubChem (CID 159167301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).