N-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride

C14H20ClNO — CID 115195005

IUPACN-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride
SMILESCN(CCc1ccc(C(C)(C)C)cc1)C(=O)Cl
InChIInChI=1S/C14H20ClNO/c1-14(2,3)12-7-5-11(6-8-12)9-10-16(4)13(15)17/h5-8H,9-10H2,1-4H3
InChIKeyJQBHSGRIATYUPA-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.82
Rot. Bonds3

About N-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride

N-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride (PubChem CID 115195005) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride
PubChem CID115195005
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC NameN-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride
SMILESCN(CCc1ccc(C(C)(C)C)cc1)C(=O)Cl
InChIInChI=1S/C14H20ClNO/c1-14(2,3)12-7-5-11(6-8-12)9-10-16(4)13(15)17/h5-8H,9-10H2,1-4H3
InChIKeyJQBHSGRIATYUPA-UHFFFAOYSA-N
XLogP3.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.82
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-amino-N-[2-(4-tert-butylphenyl)ethyl]-N-methylacetamide
CID 94689627
N-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride
CID 115195073
3-[2-(4-tert-butylphenyl)ethyl-methylamino]propan-1-ol
CID 115217119
2-(4-tert-butylanilino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 109001538
2-[2-(4-tert-butylphenyl)ethyl-propylamino]acetic acid
CID 122040131
4-tert-butyl-N-[(4-chlorophenyl)methyl]-N-methylbenzamide
CID 99955818
N-[2-(4-chlorophenyl)ethyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 115165826
4-tert-butyl-N-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 113095739
N'-[2-(4-tert-butylphenyl)ethyl]-N,N'-dimethylmethanediamine
CID 115227284
4-(4-tert-butylphenyl)butanamide
CID 20619639
N'-[(4-tert-butylphenyl)methyl]-N'-methyloxamide
CID 115191922
N-[(4-tert-butylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62734869

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride?
The IUPAC name of N-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride (CID 115195005) is N-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride?
The canonical SMILES for N-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride is CN(CCc1ccc(C(C)(C)C)cc1)C(=O)Cl.
What is the InChIKey of N-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride?
The InChIKey is JQBHSGRIATYUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-14(2,3)12-7-5-11(6-8-12)9-10-16(4)13(15)17/h5-8H,9-10H2,1-4H3.
What are the key properties of N-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride?
N-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride has a molecular weight of 253.77 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)ethyl]-N-methylcarbamoyl chloride is sourced from PubChem (CID 115195005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).