N-methyl-N-[4-(2-methylpropyl)phenyl]carbamoyl chloride

C12H16ClNO — CID 115194464

IUPACN-methyl-N-[4-(2-methylpropyl)phenyl]carbamoyl chloride
SMILESCC(C)Cc1ccc(N(C)C(=O)Cl)cc1
InChIInChI=1S/C12H16ClNO/c1-9(2)8-10-4-6-11(7-5-10)14(3)12(13)15/h4-7,9H,8H2,1-3H3
InChIKeyXBEQDLAUVMWCOH-UHFFFAOYSA-N
MW225.72 g/mol
LogP3.68
Rot. Bonds3

About N-methyl-N-[4-(2-methylpropyl)phenyl]carbamoyl chloride

N-methyl-N-[4-(2-methylpropyl)phenyl]carbamoyl chloride (PubChem CID 115194464) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is N-methyl-N-[4-(2-methylpropyl)phenyl]carbamoyl chloride.

Molecular Properties

Compound NameN-methyl-N-[4-(2-methylpropyl)phenyl]carbamoyl chloride
PubChem CID115194464
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC NameN-methyl-N-[4-(2-methylpropyl)phenyl]carbamoyl chloride
SMILESCC(C)Cc1ccc(N(C)C(=O)Cl)cc1
InChIInChI=1S/C12H16ClNO/c1-9(2)8-10-4-6-11(7-5-10)14(3)12(13)15/h4-7,9H,8H2,1-3H3
InChIKeyXBEQDLAUVMWCOH-UHFFFAOYSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-hydroxy-N-methyl-N-[4-(2-methylpropyl)phenyl]acetamide
CID 115139668
N-methyl-N-(4-propan-2-ylphenyl)carbamoyl chloride
CID 115194451
[N-methyl-4-(2-methylpropyl)anilino]methanol
CID 115228791
3-[N-methyl-4-(2-methylpropyl)anilino]cyclobutane-1-carboxylic acid
CID 117042861
N-methyl-N-[4-(2-methylpropyl)phenyl]pyrrolidine-2-carboxamide
CID 115159200
N-[4-(2-methylpropyl)phenyl]carbamoyl chloride
CID 115194334
4-(2-methylpropyl)-N-[4-(2-methylpropyl)phenyl]-N-propan-2-ylaniline
CID 170058687
4-[4-(2-methylpropyl)phenyl]butanoyl chloride
CID 93185946
(2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 6931819
[4-[(dimethylamino)methyl]phenyl]-[4-(2-methylpropyl)phenyl]methanone
CID 58820967
2-[methyl-[[4-(2-methylpropyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 115141371
2-methyl-1-[N-methyl-4-(2-methylpropyl)anilino]propan-2-ol
CID 115136839

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-(2-methylpropyl)phenyl]carbamoyl chloride?
The IUPAC name of N-methyl-N-[4-(2-methylpropyl)phenyl]carbamoyl chloride (CID 115194464) is N-methyl-N-[4-(2-methylpropyl)phenyl]carbamoyl chloride.
What is the SMILES notation for N-methyl-N-[4-(2-methylpropyl)phenyl]carbamoyl chloride?
The canonical SMILES for N-methyl-N-[4-(2-methylpropyl)phenyl]carbamoyl chloride is CC(C)Cc1ccc(N(C)C(=O)Cl)cc1.
What is the InChIKey of N-methyl-N-[4-(2-methylpropyl)phenyl]carbamoyl chloride?
The InChIKey is XBEQDLAUVMWCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-9(2)8-10-4-6-11(7-5-10)14(3)12(13)15/h4-7,9H,8H2,1-3H3.
What are the key properties of N-methyl-N-[4-(2-methylpropyl)phenyl]carbamoyl chloride?
N-methyl-N-[4-(2-methylpropyl)phenyl]carbamoyl chloride has a molecular weight of 225.72 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(2-methylpropyl)phenyl]carbamoyl chloride is sourced from PubChem (CID 115194464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).