N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride

C12H16ClNO2 — CID 115194650

IUPACN-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride
SMILESCOc1cc(C(C)C)ccc1CNC(=O)Cl
InChIInChI=1S/C12H16ClNO2/c1-8(2)9-4-5-10(7-14-12(13)15)11(6-9)16-3/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyFGUFWVGSMNLCGE-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.27
Rot. Bonds4

About N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride

N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride (PubChem CID 115194650) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride.

Molecular Properties

Compound NameN-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride
PubChem CID115194650
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC NameN-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride
SMILESCOc1cc(C(C)C)ccc1CNC(=O)Cl
InChIInChI=1S/C12H16ClNO2/c1-8(2)9-4-5-10(7-14-12(13)15)11(6-9)16-3/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyFGUFWVGSMNLCGE-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(2-methoxy-4-propan-2-ylphenyl)methyl]propanamide
CID 115152376
ethyl N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamate
CID 110782911
1-[(2-methoxy-4-propan-2-ylphenyl)methylamino]propan-2-one
CID 115234731
N-[(2-methoxy-4-propan-2-ylphenyl)methyl]furan-2-carboxamide
CID 110782905
N-[2-[(2-methoxy-4-propan-2-ylphenyl)methylamino]-2-oxoethyl]benzamide
CID 110794193
2-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 82492357
2-(2-methoxy-4-propan-2-ylphenyl)-N-prop-2-enylacetamide
CID 110769385
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 110780628
2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid
CID 115170285
ethane;1-ethyl-2-methoxy-4-propan-2-ylbenzene
CID 166091157
2-hydroxy-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 94687136
N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride
CID 115194658

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride?
The IUPAC name of N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride (CID 115194650) is N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride.
What is the SMILES notation for N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride?
The canonical SMILES for N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride is COc1cc(C(C)C)ccc1CNC(=O)Cl.
What is the InChIKey of N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride?
The InChIKey is FGUFWVGSMNLCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(2)9-4-5-10(7-14-12(13)15)11(6-9)16-3/h4-6,8H,7H2,1-3H3,(H,14,15).
What are the key properties of N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride?
N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride has a molecular weight of 241.72 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride is sourced from PubChem (CID 115194650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).