tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate

C17H21N3O2 — CID 68784282

IUPACtert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N)cc(-c2ccc(N)cc2)c1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-15-9-12(8-14(19)10-15)11-4-6-13(18)7-5-11/h4-10H,18-19H2,1-3H3,(H,20,21)
InChIKeyIBYVTWBFNYYHOA-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.87
Rot. Bonds2

About tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate

tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate (PubChem CID 68784282) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate
PubChem CID68784282
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nametert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N)cc(-c2ccc(N)cc2)c1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-15-9-12(8-14(19)10-15)11-4-6-13(18)7-5-11/h4-10H,18-19H2,1-3H3,(H,20,21)
InChIKeyIBYVTWBFNYYHOA-UHFFFAOYSA-N
XLogP3.87
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622
tert-butyl N-[5-amino-2-(4-aminophenyl)phenyl]carbamate
CID 68786363
tert-butyl N-(33-amino-2,13,19,30-tetraoxo-3,12,20,29-tetraoxatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaen-16-yl)carbamate
CID 10919506
tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
CID 59266671
tert-butyl N-(3-amino-5-nitrophenyl)carbamate
CID 118491345
tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline
CID 161033777
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
CID 140874182
tert-butyl N-[3-[4-(aminomethyl)phenyl]phenyl]carbamate
CID 59206790
tert-butyl N-(4-amino-3,5-diiodophenyl)carbamate
CID 15273422
tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate
CID 159167301

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate (CID 68784282) is tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(N)cc(-c2ccc(N)cc2)c1.
What is the InChIKey of tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate?
The InChIKey is IBYVTWBFNYYHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-15-9-12(8-14(19)10-15)11-4-6-13(18)7-5-11/h4-10H,18-19H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate?
tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate has a molecular weight of 299.37 g/mol, XLogP of 3.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate is sourced from PubChem (CID 68784282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).