N-[2-(bromomethyl)phenyl]-N-tert-butylcarbamate

C12H15BrNO2- — CID 155885627

IUPACN-[2-(bromomethyl)phenyl]-N-tert-butylcarbamate
SMILESCC(C)(C)N(C(=O)[O-])c1ccccc1CBr
InChIInChI=1S/C12H16BrNO2/c1-12(2,3)14(11(15)16)10-7-5-4-6-9(10)8-13/h4-7H,8H2,1-3H3,(H,15,16)/p-1
InChIKeyJBBMLDYTLXCKSE-UHFFFAOYSA-M
MW285.16 g/mol
LogP2.53
Rot. Bonds2

About N-[2-(bromomethyl)phenyl]-N-tert-butylcarbamate

N-[2-(bromomethyl)phenyl]-N-tert-butylcarbamate (PubChem CID 155885627) has the molecular formula C12H15BrNO2- and a molecular weight of 285.16 g/mol. Its IUPAC name is N-[2-(bromomethyl)phenyl]-N-tert-butylcarbamate.

Molecular Properties

Compound NameN-[2-(bromomethyl)phenyl]-N-tert-butylcarbamate
PubChem CID155885627
Molecular FormulaC12H15BrNO2-
Molecular Weight285.16 g/mol
Exact Mass284.03
IUPAC NameN-[2-(bromomethyl)phenyl]-N-tert-butylcarbamate
SMILESCC(C)(C)N(C(=O)[O-])c1ccccc1CBr
InChIInChI=1S/C12H16BrNO2/c1-12(2,3)14(11(15)16)10-7-5-4-6-9(10)8-13/h4-7H,8H2,1-3H3,(H,15,16)/p-1
InChIKeyJBBMLDYTLXCKSE-UHFFFAOYSA-M
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 52.53
H-Bond Donors ≤ 50
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)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067
1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea
CID 134360567
methyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate
CID 10891056
2-(bromomethyl)-N-tert-butylbenzamide
CID 82110404
N-[2-[butanoyl(tert-butyl)amino]phenyl]-N-tert-butylbutanamide
CID 175323632
ethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate
CID 141060138
methyl 3-[2-(bromomethyl)-N-methylanilino]pentanoate
CID 20752969
benzene;N-[2-[butanoyl(tert-butyl)amino]phenyl]-N-tert-butylbutanamide
CID 175323631
2-[2-(bromomethyl)phenyl]propan-2-ol
CID 139754869
N-[[2-[tert-butyl(methyl)amino]phenyl]methyl]-N-methylacetamide
CID 130468385
(Z)-3-[2-(bromomethyl)phenyl]but-2-enoate
CID 23371310
1,2-bis(bromomethyl)benzene;nitromethane
CID 160729854

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)phenyl]-N-tert-butylcarbamate?
The IUPAC name of N-[2-(bromomethyl)phenyl]-N-tert-butylcarbamate (CID 155885627) is N-[2-(bromomethyl)phenyl]-N-tert-butylcarbamate.
What is the SMILES notation for N-[2-(bromomethyl)phenyl]-N-tert-butylcarbamate?
The canonical SMILES for N-[2-(bromomethyl)phenyl]-N-tert-butylcarbamate is CC(C)(C)N(C(=O)[O-])c1ccccc1CBr.
What is the InChIKey of N-[2-(bromomethyl)phenyl]-N-tert-butylcarbamate?
The InChIKey is JBBMLDYTLXCKSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16BrNO2/c1-12(2,3)14(11(15)16)10-7-5-4-6-9(10)8-13/h4-7H,8H2,1-3H3,(H,15,16)/p-1.
What are the key properties of N-[2-(bromomethyl)phenyl]-N-tert-butylcarbamate?
N-[2-(bromomethyl)phenyl]-N-tert-butylcarbamate has a molecular weight of 285.16 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)phenyl]-N-tert-butylcarbamate is sourced from PubChem (CID 155885627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).