N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride

C13H18ClNO — CID 115194809

IUPACN-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride
SMILESCc1ccc(C(C)C)cc1CN(C)C(=O)Cl
InChIInChI=1S/C13H18ClNO/c1-9(2)11-6-5-10(3)12(7-11)8-15(4)13(14)16/h5-7,9H,8H2,1-4H3
InChIKeyMGSCDJIIKMUEAM-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.91
Rot. Bonds3

About N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride

N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride (PubChem CID 115194809) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride.

Molecular Properties

Compound NameN-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride
PubChem CID115194809
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride
SMILESCc1ccc(C(C)C)cc1CN(C)C(=O)Cl
InChIInChI=1S/C13H18ClNO/c1-9(2)11-6-5-10(3)12(7-11)8-15(4)13(14)16/h5-7,9H,8H2,1-4H3
InChIKeyMGSCDJIIKMUEAM-UHFFFAOYSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.91
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

N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]-2-oxopropanamide
CID 115175799
3-chloro-N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propanamide
CID 115162579
2-amino-N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propanamide
CID 115152451
3-amino-N,2-dimethyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propanamide
CID 115153748
N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propan-2-amine
CID 117044047
methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid
CID 115170441
3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid
CID 116930702
3-methyl-2-[methyl-[(2-methyl-5-propan-2-ylphenyl)methyl]amino]butan-1-ol
CID 115137620
2-chloro-N-methyl-N-(2-methyl-5-propan-2-ylphenyl)acetamide
CID 115161925
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194766
(2-methyl-5-propan-2-ylphenyl)methanethiol
CID 21131530
2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde
CID 87494149

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride?
The IUPAC name of N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride (CID 115194809) is N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride.
What is the SMILES notation for N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride?
The canonical SMILES for N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride is Cc1ccc(C(C)C)cc1CN(C)C(=O)Cl.
What is the InChIKey of N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride?
The InChIKey is MGSCDJIIKMUEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(2)11-6-5-10(3)12(7-11)8-15(4)13(14)16/h5-7,9H,8H2,1-4H3.
What are the key properties of N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride?
N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride has a molecular weight of 239.75 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride is sourced from PubChem (CID 115194809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).