chloromethyl [3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl] carbonate

C14H20ClNO3 — CID 54044826

IUPACchloromethyl [3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl] carbonate
SMILESCN(C)CC(C)(C)c1cccc(OC(=O)OCCl)c1
InChIInChI=1S/C14H20ClNO3/c1-14(2,9-16(3)4)11-6-5-7-12(8-11)19-13(17)18-10-15/h5-8H,9-10H2,1-4H3
InChIKeyLOVBXUTTWVJIQB-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.24
Rot. Bonds5

About chloromethyl [3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl] carbonate

chloromethyl [3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl] carbonate (PubChem CID 54044826) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is chloromethyl [3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl] carbonate.

Molecular Properties

Compound Namechloromethyl [3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl] carbonate
PubChem CID54044826
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Namechloromethyl [3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl] carbonate
SMILESCN(C)CC(C)(C)c1cccc(OC(=O)OCCl)c1
InChIInChI=1S/C14H20ClNO3/c1-14(2,9-16(3)4)11-6-5-7-12(8-11)19-13(17)18-10-15/h5-8H,9-10H2,1-4H3
InChIKeyLOVBXUTTWVJIQB-UHFFFAOYSA-N
XLogP3.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloroethyl (3-methylphenyl) carbonate
CID 91704252
(dimethylamino)methyl phenyl carbonate
CID 59882405
(3,5-ditert-butylphenyl)methyl phenyl carbonate
CID 13267560
(3-tert-butylphenyl) 1-fluoroethyl carbonate
CID 67160680
(3-tert-butylphenoxy)carbonyl 2-[(3-tert-butylphenoxy)carbonylperoxymethyl]butanoate
CID 141261991
[3-(2-methylbutan-2-yl)phenyl] 2-[3-(2-methylbutan-2-yl)phenoxy]benzoate
CID 57242633
(3-chlorophenyl) 2,2,2-trichloroethyl carbonate
CID 91713201
(3-chlorophenyl) propyl carbonate
CID 91713194
(3,5-ditert-butylphenyl) 2-methylpropyl carbonate
CID 67162029
3-[3-(4-amino-2,4-dimethylpentan-2-yl)phenoxy]-3-methylbutan-1-ol
CID 167255420
[3-(2-aminopropan-2-yl)phenyl] N-methylcarbamate;iodomethane
CID 23621749
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488

Frequently Asked Questions

What is the IUPAC name of chloromethyl [3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl] carbonate?
The IUPAC name of chloromethyl [3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl] carbonate (CID 54044826) is chloromethyl [3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl] carbonate.
What is the SMILES notation for chloromethyl [3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl] carbonate?
The canonical SMILES for chloromethyl [3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl] carbonate is CN(C)CC(C)(C)c1cccc(OC(=O)OCCl)c1.
What is the InChIKey of chloromethyl [3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl] carbonate?
The InChIKey is LOVBXUTTWVJIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-14(2,9-16(3)4)11-6-5-7-12(8-11)19-13(17)18-10-15/h5-8H,9-10H2,1-4H3.
What are the key properties of chloromethyl [3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl] carbonate?
chloromethyl [3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl] carbonate has a molecular weight of 285.77 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl [3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl] carbonate is sourced from PubChem (CID 54044826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).