N-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide

C14H20BrNO — CID 115194057

IUPACN-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide
SMILESCCC(C)c1ccc(CCN(C)C(=O)Br)cc1
InChIInChI=1S/C14H20BrNO/c1-4-11(2)13-7-5-12(6-8-13)9-10-16(3)14(15)17/h5-8,11H,4,9-10H2,1-3H3
InChIKeyXEJMIQTVQULKPD-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.19
Rot. Bonds5

About N-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide

N-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide (PubChem CID 115194057) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is N-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide.

Molecular Properties

Compound NameN-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide
PubChem CID115194057
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC NameN-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide
SMILESCCC(C)c1ccc(CCN(C)C(=O)Br)cc1
InChIInChI=1S/C14H20BrNO/c1-4-11(2)13-7-5-12(6-8-13)9-10-16(3)14(15)17/h5-8,11H,4,9-10H2,1-3H3
InChIKeyXEJMIQTVQULKPD-UHFFFAOYSA-N
XLogP4.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.19
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-(4-butan-2-ylphenyl)ethyl-methylcarbamothioic S-acid
CID 115170394
2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid
CID 117042008
[2-(4-butan-2-ylphenyl)ethyl-methylamino]methanethiol
CID 115228380
2-(4-butan-2-ylphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115258991
1-N-[2-(4-butan-2-ylphenyl)ethyl]-1-N-methylpropane-1,2-diamine
CID 115196909
1-methyl-1-[2-(4-propan-2-ylphenyl)ethyl]urea
CID 115168591
3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
CID 117040444
N-[(4-butan-2-ylphenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166354
methyl N-[2-(4-butan-2-ylphenyl)ethyl]carbamate
CID 115190710
2-amino-3-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propan-1-ol
CID 115120934
N-[(4-butan-2-ylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139144
2-amino-4-(4-butan-2-ylphenyl)butanoic acid
CID 112511842

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide?
The IUPAC name of N-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide (CID 115194057) is N-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide.
What is the SMILES notation for N-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide?
The canonical SMILES for N-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide is CCC(C)c1ccc(CCN(C)C(=O)Br)cc1.
What is the InChIKey of N-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide?
The InChIKey is XEJMIQTVQULKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-4-11(2)13-7-5-12(6-8-13)9-10-16(3)14(15)17/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of N-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide?
N-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide has a molecular weight of 298.22 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butan-2-ylphenyl)ethyl]-N-methylcarbamoyl bromide is sourced from PubChem (CID 115194057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).