tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate

C16H18BrNO2 — CID 122220716

IUPACtert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2ccccc2cc1CBr
InChIInChI=1S/C16H18BrNO2/c1-16(2,3)20-15(19)18-14-9-12-7-5-4-6-11(12)8-13(14)10-17/h4-9H,10H2,1-3H3,(H,18,19)
InChIKeyLKFQGBCEMSHMTF-UHFFFAOYSA-N
MW336.23 g/mol
LogP5.08
Rot. Bonds2

About tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate

tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate (PubChem CID 122220716) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate
PubChem CID122220716
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Nametert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2ccccc2cc1CBr
InChIInChI=1S/C16H18BrNO2/c1-16(2,3)20-15(19)18-14-9-12-7-5-4-6-11(12)8-13(14)10-17/h4-9H,10H2,1-3H3,(H,18,19)
InChIKeyLKFQGBCEMSHMTF-UHFFFAOYSA-N
XLogP5.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.23
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate
CID 117236595
tert-butyl N-[2-(3-bromonaphthalen-2-yl)ethyl]carbamate
CID 142472839
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[2-(2-methylpropylamino)phenyl]carbamate
CID 102449138
tert-butyl N-(2-ethyl-4-hydroxyphenyl)carbamate
CID 143575571
tert-butyl N-[3-[[3-(methylamino)-3-oxopropyl]carbamoyl]naphthalen-2-yl]carbamate
CID 51129923
tert-butyl N-(3-fluoro-4-phenylmethoxynaphthalen-2-yl)carbamate
CID 171099839
tert-butyl N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate
CID 59237466
tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate
CID 133061112
tert-butyl N-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516
tert-butyl N-(6-methoxynaphthalen-1-yl)carbamate
CID 12843045
naphthalen-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 57153097

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate (CID 122220716) is tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate is CC(C)(C)OC(=O)Nc1cc2ccccc2cc1CBr.
What is the InChIKey of tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate?
The InChIKey is LKFQGBCEMSHMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-16(2,3)20-15(19)18-14-9-12-7-5-4-6-11(12)8-13(14)10-17/h4-9H,10H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate?
tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate has a molecular weight of 336.23 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate is sourced from PubChem (CID 122220716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).