tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate

C14H18N2O2 — CID 15431121

IUPACtert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1ccccc1N
InChIInChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-10-6-8-11-7-4-5-9-12(11)15/h4-5,7,9H,10,15H2,1-3H3,(H,16,17)
InChIKeyHQVBHCGNRWJWCO-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.14
Rot. Bonds1

About tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate

tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate (PubChem CID 15431121) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
PubChem CID15431121
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nametert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1ccccc1N
InChIInChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-10-6-8-11-7-4-5-9-12(11)15/h4-5,7,9H,10,15H2,1-3H3,(H,16,17)
InChIKeyHQVBHCGNRWJWCO-UHFFFAOYSA-N
XLogP2.14
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.14
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

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tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
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tert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
CID 118417938
tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate
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tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
tert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate
CID 155579299
tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate
CID 59613883
2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate
CID 159590689
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate
CID 134943764
tert-butyl N-(4-aminobut-2-ynyl)carbamate;hydrochloride
CID 178189908

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate (CID 15431121) is tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#Cc1ccccc1N.
What is the InChIKey of tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate?
The InChIKey is HQVBHCGNRWJWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-10-6-8-11-7-4-5-9-12(11)15/h4-5,7,9H,10,15H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate?
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate has a molecular weight of 246.31 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate is sourced from PubChem (CID 15431121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).