(4-propan-2-ylphenyl) N-(2-chloroacetyl)-N-methylcarbamate

C13H16ClNO3 — CID 172806608

IUPAC(4-propan-2-ylphenyl) N-(2-chloroacetyl)-N-methylcarbamate
SMILESCC(C)c1ccc(OC(=O)N(C)C(=O)CCl)cc1
InChIInChI=1S/C13H16ClNO3/c1-9(2)10-4-6-11(7-5-10)18-13(17)15(3)12(16)8-14/h4-7,9H,8H2,1-3H3
InChIKeyRPEQWBDCWITTKZ-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.01
Rot. Bonds3

About (4-propan-2-ylphenyl) N-(2-chloroacetyl)-N-methylcarbamate

(4-propan-2-ylphenyl) N-(2-chloroacetyl)-N-methylcarbamate (PubChem CID 172806608) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) N-(2-chloroacetyl)-N-methylcarbamate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) N-(2-chloroacetyl)-N-methylcarbamate
PubChem CID172806608
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name(4-propan-2-ylphenyl) N-(2-chloroacetyl)-N-methylcarbamate
SMILESCC(C)c1ccc(OC(=O)N(C)C(=O)CCl)cc1
InChIInChI=1S/C13H16ClNO3/c1-9(2)10-4-6-11(7-5-10)18-13(17)15(3)12(16)8-14/h4-7,9H,8H2,1-3H3
InChIKeyRPEQWBDCWITTKZ-UHFFFAOYSA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-propan-2-ylphenyl) 4-chlorobutanoate
CID 54792701
(4-propan-2-ylphenyl) carbamate
CID 57008477
(4-propan-2-ylphenyl) 2-methylpropanoate
CID 122674718
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
N-methyl-3-(4-propan-2-ylphenoxy)propanehydrazide
CID 116820440
2-chloro-N-(4-propan-2-ylphenyl)-N-propylacetamide
CID 53416887
2-chloro-N-methyl-N-(2-methyl-5-propan-2-ylphenyl)acetamide
CID 115161925
[4-(4-propan-2-ylphenyl)phenyl] 2-methylpropanoate
CID 89484565
(4-propan-2-ylphenyl) 2-phenylacetate
CID 917902
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
(4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832284
2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid
CID 119208995

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) N-(2-chloroacetyl)-N-methylcarbamate?
The IUPAC name of (4-propan-2-ylphenyl) N-(2-chloroacetyl)-N-methylcarbamate (CID 172806608) is (4-propan-2-ylphenyl) N-(2-chloroacetyl)-N-methylcarbamate.
What is the SMILES notation for (4-propan-2-ylphenyl) N-(2-chloroacetyl)-N-methylcarbamate?
The canonical SMILES for (4-propan-2-ylphenyl) N-(2-chloroacetyl)-N-methylcarbamate is CC(C)c1ccc(OC(=O)N(C)C(=O)CCl)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) N-(2-chloroacetyl)-N-methylcarbamate?
The InChIKey is RPEQWBDCWITTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9(2)10-4-6-11(7-5-10)18-13(17)15(3)12(16)8-14/h4-7,9H,8H2,1-3H3.
What are the key properties of (4-propan-2-ylphenyl) N-(2-chloroacetyl)-N-methylcarbamate?
(4-propan-2-ylphenyl) N-(2-chloroacetyl)-N-methylcarbamate has a molecular weight of 269.73 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) N-(2-chloroacetyl)-N-methylcarbamate is sourced from PubChem (CID 172806608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).