tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate

C16H18ClNO2 — CID 134433186

IUPACtert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(CCl)cccc2c1
InChIInChI=1S/C16H18ClNO2/c1-16(2,3)20-15(19)18-13-7-8-14-11(9-13)5-4-6-12(14)10-17/h4-9H,10H2,1-3H3,(H,18,19)
InChIKeyFWPMDJQAJSNZCZ-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.93
Rot. Bonds2

About tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate

tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate (PubChem CID 134433186) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate
PubChem CID134433186
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Nametert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(CCl)cccc2c1
InChIInChI=1S/C16H18ClNO2/c1-16(2,3)20-15(19)18-13-7-8-14-11(9-13)5-4-6-12(14)10-17/h4-9H,10H2,1-3H3,(H,18,19)
InChIKeyFWPMDJQAJSNZCZ-UHFFFAOYSA-N
XLogP4.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.93
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

methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]prop-2-enoate
CID 141241672
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
tert-butyl N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]propyl]naphthalen-2-yl]carbamate
CID 174607080
[6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid
CID 66909060
tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate
CID 169478424
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate
CID 172528833
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-(7-hydroxynaphthalen-2-yl)carbamate
CID 59683245
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
CID 117236522
chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 165440698
tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate
CID 107239870

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate (CID 134433186) is tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(CCl)cccc2c1.
What is the InChIKey of tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate?
The InChIKey is FWPMDJQAJSNZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-16(2,3)20-15(19)18-13-7-8-14-11(9-13)5-4-6-12(14)10-17/h4-9H,10H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate?
tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate has a molecular weight of 291.78 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate is sourced from PubChem (CID 134433186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).