tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate

C14H16BrNO2 — CID 16748153

IUPACtert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC(C)(C)C)c1ccccc1Br
InChIInChI=1S/C14H16BrNO2/c1-5-10-16(13(17)18-14(2,3)4)12-9-7-6-8-11(12)15/h1,6-9H,10H2,2-4H3
InChIKeyRFAHTCOVIXSGSL-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate

tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate (PubChem CID 16748153) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate
PubChem CID16748153
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Nametert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC(C)(C)C)c1ccccc1Br
InChIInChI=1S/C14H16BrNO2/c1-5-10-16(13(17)18-14(2,3)4)12-9-7-6-8-11(12)15/h1,6-9H,10H2,2-4H3
InChIKeyRFAHTCOVIXSGSL-UHFFFAOYSA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N,N-bis(2-bromophenyl)carbamate
CID 101464564
methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate
CID 71813273
tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067
ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate
CID 177359460
tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate
CID 71519697
tert-butyl N-[2-(aminomethyl)phenyl]-N-ethylcarbamate
CID 70071054
tert-butyl N-[2-(hydroxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232071
N-(2-hydroxyphenyl)-N-prop-2-ynylacetamide
CID 12581419
tert-butyl N-(2-iodophenyl)-N-propylcarbamate
CID 165178423
tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate
CID 155291914
tert-butyl N-(benzenesulfonylmethyl)-N-(2-bromo-4-cyanophenyl)carbamate
CID 131735048
tert-butyl N-(2-fluorophenyl)-N-pent-4-ynoylcarbamate
CID 86630250

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate?
The IUPAC name of tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate (CID 16748153) is tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate is C#CCN(C(=O)OC(C)(C)C)c1ccccc1Br.
What is the InChIKey of tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate?
The InChIKey is RFAHTCOVIXSGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-5-10-16(13(17)18-14(2,3)4)12-9-7-6-8-11(12)15/h1,6-9H,10H2,2-4H3.
What are the key properties of tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate?
tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate has a molecular weight of 310.19 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate is sourced from PubChem (CID 16748153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).