tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate

C14H16BrN3O2 — CID 174579707

IUPACtert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate
SMILESCC(C)(C)OC(=O)N(N)c1nccc2cc(Br)ccc12
InChIInChI=1S/C14H16BrN3O2/c1-14(2,3)20-13(19)18(16)12-11-5-4-10(15)8-9(11)6-7-17-12/h4-8H,16H2,1-3H3
InChIKeyNJZQAORSYIBSAR-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.61
Rot. Bonds1

About tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate

tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate (PubChem CID 174579707) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate
PubChem CID174579707
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Nametert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate
SMILESCC(C)(C)OC(=O)N(N)c1nccc2cc(Br)ccc12
InChIInChI=1S/C14H16BrN3O2/c1-14(2,3)20-13(19)18(16)12-11-5-4-10(15)8-9(11)6-7-17-12/h4-8H,16H2,1-3H3
InChIKeyNJZQAORSYIBSAR-UHFFFAOYSA-N
XLogP3.61
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-amino-N-(3-methyl-2-pyridinyl)carbamate
CID 173130501
tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154608024
tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972974
tert-butyl N-(6-bromo-1H-indazol-3-yl)-N-methylcarbamate
CID 91066797
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate
CID 58504780
tert-butyl N-(2-bromopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 142721523
tert-butyl N-(4-bromo-2-pyridinyl)-N-(2-methylpropyl)carbamate
CID 156580262
tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
CID 133062977
(2S,3R)-2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide
CID 158550565
tert-butyl N-(7-bromoquinolin-4-yl)carbamate
CID 71742953
6-bromo-1-methylisoquinoline
CID 74889121
tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate
CID 70671905

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate?
The IUPAC name of tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate (CID 174579707) is tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate?
The canonical SMILES for tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate is CC(C)(C)OC(=O)N(N)c1nccc2cc(Br)ccc12.
What is the InChIKey of tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate?
The InChIKey is NJZQAORSYIBSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-14(2,3)20-13(19)18(16)12-11-5-4-10(15)8-9(11)6-7-17-12/h4-8H,16H2,1-3H3.
What are the key properties of tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate?
tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate has a molecular weight of 338.21 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate is sourced from PubChem (CID 174579707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).