N-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide

C14H20BrNO — CID 115194217

IUPACN-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide
SMILESCCCc1ccc(C(C)(C)CNC(=O)Br)cc1
InChIInChI=1S/C14H20BrNO/c1-4-5-11-6-8-12(9-7-11)14(2,3)10-16-13(15)17/h6-9H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyWSPWWDOHQYRVIC-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.02
Rot. Bonds5

About N-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide

N-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide (PubChem CID 115194217) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is N-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide.

Molecular Properties

Compound NameN-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide
PubChem CID115194217
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC NameN-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide
SMILESCCCc1ccc(C(C)(C)CNC(=O)Br)cc1
InChIInChI=1S/C14H20BrNO/c1-4-5-11-6-8-12(9-7-11)14(2,3)10-16-13(15)17/h6-9H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyWSPWWDOHQYRVIC-UHFFFAOYSA-N
XLogP4.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.02
H-Bond Donors ≤ 51
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

1-cyano-N-[2-methyl-2-(4-propylphenyl)propyl]formamide
CID 115172771
N-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide
CID 115194195
N-methyl-N'-[2-methyl-2-(4-propylphenyl)propyl]methanediamine
CID 115227465
N-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide
CID 115194275
3-methyl-3-(4-propylphenyl)butan-2-one
CID 82282891
N'-[2-methyl-2-(4-propylphenyl)propyl]ethane-1,2-diamine
CID 115195580
N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide
CID 115194297
(4-tert-butylphenyl)-(4-propylphenyl)methanone
CID 24723303
N-[2-(3-fluorophenyl)-2-methylpropyl]carbamoyl bromide
CID 115194299
N-[2-(4-ethylphenyl)-2-methylpropyl]-2-(methylamino)acetamide;hydrochloride
CID 119802083
[2-methyl-2-(4-methylphenyl)propyl]carbamoylazanide;ruthenium(1+)
CID 142973882
1-amino-N-[2-(4-ethylphenyl)-2-methylpropyl]cyclopropane-1-carboxamide;hydrochloride
CID 119802066

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide?
The IUPAC name of N-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide (CID 115194217) is N-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide.
What is the SMILES notation for N-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide?
The canonical SMILES for N-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide is CCCc1ccc(C(C)(C)CNC(=O)Br)cc1.
What is the InChIKey of N-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide?
The InChIKey is WSPWWDOHQYRVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-4-5-11-6-8-12(9-7-11)14(2,3)10-16-13(15)17/h6-9H,4-5,10H2,1-3H3,(H,16,17).
What are the key properties of N-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide?
N-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide has a molecular weight of 298.22 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide is sourced from PubChem (CID 115194217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).