tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate

C17H21N3O2 — CID 129052010

IUPACtert-butyl N-[3-(2-aminoanilino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Nc2ccccc2N)c1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-13-8-6-7-12(11-13)19-15-10-5-4-9-14(15)18/h4-11,19H,18H2,1-3H3,(H,20,21)
InChIKeyRFAOGTPBBOHEBK-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate

tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate (PubChem CID 129052010) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-aminoanilino)phenyl]carbamate
PubChem CID129052010
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nametert-butyl N-[3-(2-aminoanilino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Nc2ccccc2N)c1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-13-8-6-7-12(11-13)19-15-10-5-4-9-14(15)18/h4-11,19H,18H2,1-3H3,(H,20,21)
InChIKeyRFAOGTPBBOHEBK-UHFFFAOYSA-N
XLogP4.36
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate
CID 118119863
tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate
CID 107239870
tert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate
CID 126737371
tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate
CID 159167301
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
tert-butyl N-[4-[(4-amino-3-pyridinyl)amino]phenyl]carbamate
CID 178174217
tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate
CID 166780032
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate (CID 129052010) is tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Nc2ccccc2N)c1.
What is the InChIKey of tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate?
The InChIKey is RFAOGTPBBOHEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-13-8-6-7-12(11-13)19-15-10-5-4-9-14(15)18/h4-11,19H,18H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate?
tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate has a molecular weight of 299.37 g/mol, XLogP of 4.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate is sourced from PubChem (CID 129052010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).