tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate

C19H20N2O2 — CID 59266671

IUPACtert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C#Cc2ccc(N)cc2)cc1
InChIInChI=1S/C19H20N2O2/c1-19(2,3)23-18(22)21-17-12-8-15(9-13-17)5-4-14-6-10-16(20)11-7-14/h6-13H,20H2,1-3H3,(H,21,22)
InChIKeyNHDFJNJRNSGJJU-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.02
Rot. Bonds1

About tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate

tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate (PubChem CID 59266671) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
PubChem CID59266671
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Nametert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C#Cc2ccc(N)cc2)cc1
InChIInChI=1S/C19H20N2O2/c1-19(2,3)23-18(22)21-17-12-8-15(9-13-17)5-4-14-6-10-16(20)11-7-14/h6-13H,20H2,1-3H3,(H,21,22)
InChIKeyNHDFJNJRNSGJJU-UHFFFAOYSA-N
XLogP4.02
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622
tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate
CID 159167301
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate
CID 22419684
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate
CID 68784282
tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
CID 86597246
methyl 5-ethynyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoate
CID 101392133
tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline
CID 162105379
tert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate
CID 69387898
tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate
CID 134491788
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate (CID 59266671) is tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C#Cc2ccc(N)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate?
The InChIKey is NHDFJNJRNSGJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-19(2,3)23-18(22)21-17-12-8-15(9-13-17)5-4-14-6-10-16(20)11-7-14/h6-13H,20H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate?
tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate has a molecular weight of 308.38 g/mol, XLogP of 4.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate is sourced from PubChem (CID 59266671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).