N-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]carbamoyl chloride

C14H20ClNO2 — CID 115195188

IUPACN-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]carbamoyl chloride
SMILESCOc1cc(C)cc(C)c1C(C)(C)CNC(=O)Cl
InChIInChI=1S/C14H20ClNO2/c1-9-6-10(2)12(11(7-9)18-5)14(3,4)8-16-13(15)17/h6-7H,8H2,1-5H3,(H,16,17)
InChIKeyDJCRNZAHPQAWFO-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.54
Rot. Bonds4

About N-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]carbamoyl chloride

N-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]carbamoyl chloride (PubChem CID 115195188) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is N-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]carbamoyl chloride.

Molecular Properties

Compound NameN-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]carbamoyl chloride
PubChem CID115195188
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC NameN-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]carbamoyl chloride
SMILESCOc1cc(C)cc(C)c1C(C)(C)CNC(=O)Cl
InChIInChI=1S/C14H20ClNO2/c1-9-6-10(2)12(11(7-9)18-5)14(3,4)8-16-13(15)17/h6-7H,8H2,1-5H3,(H,16,17)
InChIKeyDJCRNZAHPQAWFO-UHFFFAOYSA-N
XLogP3.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.54
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

1-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]-3-methylurea
CID 115169613
[[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]amino]methanol
CID 115229682
[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamic acid
CID 115171394
[2-(4-methoxy-2,3,6-trimethylphenyl)-2-methylpropyl]urea
CID 115168853
N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamoyl bromide
CID 115194226
(2S)-2-amino-2-(2-methoxy-4,6-dimethylphenyl)propanoic acid
CID 165354727
4-(2-aminooxy-4,6-dimethylphenyl)-4-methylpentan-2-one
CID 163410720
2-(methylamino)-N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]acetamide
CID 115152174
3-hydroxy-N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]propanamide
CID 115139516
2-(4-bromo-2-methylpentan-2-yl)-1-methoxy-3,5-dimethylbenzene
CID 106681366
1-[[2-methyl-2-(2,4,6-trimethylphenyl)propyl]amino]propan-2-one
CID 115235277
3-(2,4-dimethoxy-6-methylphenyl)-3-methylbutanoic acid
CID 117384014

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]carbamoyl chloride?
The IUPAC name of N-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]carbamoyl chloride (CID 115195188) is N-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]carbamoyl chloride.
What is the SMILES notation for N-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]carbamoyl chloride?
The canonical SMILES for N-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]carbamoyl chloride is COc1cc(C)cc(C)c1C(C)(C)CNC(=O)Cl.
What is the InChIKey of N-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]carbamoyl chloride?
The InChIKey is DJCRNZAHPQAWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-9-6-10(2)12(11(7-9)18-5)14(3,4)8-16-13(15)17/h6-7H,8H2,1-5H3,(H,16,17).
What are the key properties of N-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]carbamoyl chloride?
N-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]carbamoyl chloride has a molecular weight of 269.77 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]carbamoyl chloride is sourced from PubChem (CID 115195188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).