N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide

C12H16BrNO — CID 115194297

IUPACN-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide
SMILESCc1cccc(C(C)(C)CNC(=O)Br)c1
InChIInChI=1S/C12H16BrNO/c1-9-5-4-6-10(7-9)12(2,3)8-14-11(13)15/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyPWIRBXUDFXQRDW-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.38
Rot. Bonds3

About N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide

N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide (PubChem CID 115194297) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide.

Molecular Properties

Compound NameN-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide
PubChem CID115194297
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC NameN-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide
SMILESCc1cccc(C(C)(C)CNC(=O)Br)c1
InChIInChI=1S/C12H16BrNO/c1-9-5-4-6-10(7-9)12(2,3)8-14-11(13)15/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyPWIRBXUDFXQRDW-UHFFFAOYSA-N
XLogP3.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.38
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'}

Analyze N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-fluorophenyl)-2-methylpropyl]carbamoyl bromide
CID 115194299
2-amino-N-[2-methyl-2-(3-methylphenyl)propyl]-2-phenylacetamide
CID 119308143
N-tert-butyl-2-methyl-2-(3-methylphenyl)propan-1-amine
CID 62595182
ethyl 2-[[2-methyl-2-(3-methylphenyl)propyl]amino]acetate
CID 11334178
N-[2-methyl-2-(3-methylphenyl)propyl]-1H-1,2,4-triazole-5-carboxamide
CID 75386126
4-(methoxymethyl)-N-[2-methyl-2-(3-methylphenyl)propyl]benzamide
CID 60599970
N-[2-(3-chlorophenyl)-2-methylpropyl]-3-methylbenzamide
CID 110441462
2-[[2-methyl-2-(3-methylphenyl)propyl]carbamoyl]pyridine-4-carboxylic acid
CID 122055460
(2S)-2-amino-N-[2-methyl-2-(3-methylphenyl)propyl]-3-phenylpropanamide;hydrochloride
CID 119308133
2-(2-methoxyethylamino)-N-[2-methyl-2-(3-methylphenyl)propyl]acetamide;hydrochloride
CID 119757019
N-[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamoyl bromide
CID 115194226
2-[4-[[2-methyl-2-(3-methylphenyl)propyl]carbamoyl]phenoxy]acetic acid
CID 138057931

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide?
The IUPAC name of N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide (CID 115194297) is N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide.
What is the SMILES notation for N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide?
The canonical SMILES for N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide is Cc1cccc(C(C)(C)CNC(=O)Br)c1.
What is the InChIKey of N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide?
The InChIKey is PWIRBXUDFXQRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-9-5-4-6-10(7-9)12(2,3)8-14-11(13)15/h4-7H,8H2,1-3H3,(H,14,15).
What are the key properties of N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide?
N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide has a molecular weight of 270.17 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide is sourced from PubChem (CID 115194297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).