tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate

C14H21BrN2O2 — CID 87834368

IUPACtert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(Cc1cccc(Br)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21BrN2O2/c1-10(2)17(13(18)19-14(3,4)5)9-11-7-6-8-12(15)16-11/h6-8,10H,9H2,1-5H3
InChIKeyFKHSSCGRBRSWKF-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate

tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate (PubChem CID 87834368) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate
PubChem CID87834368
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Nametert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(Cc1cccc(Br)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21BrN2O2/c1-10(2)17(13(18)19-14(3,4)5)9-11-7-6-8-12(15)16-11/h6-8,10H,9H2,1-5H3
InChIKeyFKHSSCGRBRSWKF-UHFFFAOYSA-N
XLogP3.99
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
tert-butyl N-[(4-bromo-3-propan-2-yl-2-pyridinyl)methyl]-N-propan-2-ylcarbamate
CID 177314326
tert-butyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 23506958
tert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate
CID 130300245
tert-butyl N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]-N-propan-2-ylcarbamate
CID 162020416
2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid
CID 170835837
tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
CID 125470334
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
tert-butyl 2-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 91140036
tert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate
CID 168511317
tert-butyl N-[(2S)-1-[(6-bromo-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 130325015
propan-2-yl N-methyl-N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]carbamate
CID 142061604

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate (CID 87834368) is tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate is CC(C)N(Cc1cccc(Br)n1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate?
The InChIKey is FKHSSCGRBRSWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-10(2)17(13(18)19-14(3,4)5)9-11-7-6-8-12(15)16-11/h6-8,10H,9H2,1-5H3.
What are the key properties of tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate has a molecular weight of 329.24 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 87834368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).