tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate

C12H15Cl2NO2 — CID 117236568

IUPACtert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)cc1CCl
InChIInChI=1S/C12H15Cl2NO2/c1-12(2,3)17-11(16)15-10-5-4-9(14)6-8(10)7-13/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyAHBGDKCYIVRRJE-UHFFFAOYSA-N
MW276.16 g/mol
LogP4.43
Rot. Bonds2

About tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate

tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate (PubChem CID 117236568) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
PubChem CID117236568
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Nametert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)cc1CCl
InChIInChI=1S/C12H15Cl2NO2/c1-12(2,3)17-11(16)15-10-5-4-9(14)6-8(10)7-13/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyAHBGDKCYIVRRJE-UHFFFAOYSA-N
XLogP4.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 54.43
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-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586
[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azanium
CID 144745130
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
CID 117236536
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-(2-ethyl-4-hydroxyphenyl)carbamate
CID 143575571
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate
CID 117236540
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate
CID 59346594
tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate
CID 117236552
tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate (CID 117236568) is tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)cc1CCl.
What is the InChIKey of tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate?
The InChIKey is AHBGDKCYIVRRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c1-12(2,3)17-11(16)15-10-5-4-9(14)6-8(10)7-13/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate?
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate has a molecular weight of 276.16 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate is sourced from PubChem (CID 117236568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).