tert-butyl N-[(2-bromoquinolin-7-yl)-methylamino]carbamate

C15H18BrN3O2 — CID 176842610

IUPACtert-butyl N-[(2-bromoquinolin-7-yl)-methylamino]carbamate
SMILESCN(NC(=O)OC(C)(C)C)c1ccc2ccc(Br)nc2c1
InChIInChI=1S/C15H18BrN3O2/c1-15(2,3)21-14(20)18-19(4)11-7-5-10-6-8-13(16)17-12(10)9-11/h5-9H,1-4H3,(H,18,20)
InChIKeyKDKCZQXNRITOAZ-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.87
Rot. Bonds2

About tert-butyl N-[(2-bromoquinolin-7-yl)-methylamino]carbamate

tert-butyl N-[(2-bromoquinolin-7-yl)-methylamino]carbamate (PubChem CID 176842610) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is tert-butyl N-[(2-bromoquinolin-7-yl)-methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromoquinolin-7-yl)-methylamino]carbamate
PubChem CID176842610
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Nametert-butyl N-[(2-bromoquinolin-7-yl)-methylamino]carbamate
SMILESCN(NC(=O)OC(C)(C)C)c1ccc2ccc(Br)nc2c1
InChIInChI=1S/C15H18BrN3O2/c1-15(2,3)21-14(20)18-19(4)11-7-5-10-6-8-13(16)17-12(10)9-11/h5-9H,1-4H3,(H,18,20)
InChIKeyKDKCZQXNRITOAZ-UHFFFAOYSA-N
XLogP3.87
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
tert-butyl N-(6-bromo-2-methyl-3-pyridinyl)carbamate
CID 75487739
tert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate
CID 20624478
tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139593165
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-quinoxalin-6-ylcarbamate
CID 155304905
tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate
CID 178109140
tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135455010
tert-butyl N-[4-(dimethylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134129739
tert-butyl N-(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)carbamate
CID 126700782
tert-butyl N-[2-fluoro-N-methyl-5-(trifluoromethyl)anilino]carbamate
CID 91215766
tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate
CID 177202082
tert-butyl N-[2-[4-(dimethylamino)anilino]ethyl]carbamate
CID 115743334

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromoquinolin-7-yl)-methylamino]carbamate?
The IUPAC name of tert-butyl N-[(2-bromoquinolin-7-yl)-methylamino]carbamate (CID 176842610) is tert-butyl N-[(2-bromoquinolin-7-yl)-methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-bromoquinolin-7-yl)-methylamino]carbamate?
The canonical SMILES for tert-butyl N-[(2-bromoquinolin-7-yl)-methylamino]carbamate is CN(NC(=O)OC(C)(C)C)c1ccc2ccc(Br)nc2c1.
What is the InChIKey of tert-butyl N-[(2-bromoquinolin-7-yl)-methylamino]carbamate?
The InChIKey is KDKCZQXNRITOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-15(2,3)21-14(20)18-19(4)11-7-5-10-6-8-13(16)17-12(10)9-11/h5-9H,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[(2-bromoquinolin-7-yl)-methylamino]carbamate?
tert-butyl N-[(2-bromoquinolin-7-yl)-methylamino]carbamate has a molecular weight of 352.23 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromoquinolin-7-yl)-methylamino]carbamate is sourced from PubChem (CID 176842610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).