N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide

C13H17BrClNO — CID 115162745

IUPACN-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide
SMILESCC(C)(CNC(=O)CCCl)c1cccc(Br)c1
InChIInChI=1S/C13H17BrClNO/c1-13(2,9-16-12(17)6-7-15)10-4-3-5-11(14)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,16,17)
InChIKeyPZBYYVFVXNWTEU-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.47
Rot. Bonds5

About N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide

N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide (PubChem CID 115162745) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide
PubChem CID115162745
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC NameN-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide
SMILESCC(C)(CNC(=O)CCCl)c1cccc(Br)c1
InChIInChI=1S/C13H17BrClNO/c1-13(2,9-16-12(17)6-7-15)10-4-3-5-11(14)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,16,17)
InChIKeyPZBYYVFVXNWTEU-UHFFFAOYSA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide 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-bromophenyl)-2-methylpropyl]-2-cyanoacetamide
CID 115173449
1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea
CID 115193202
methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142674
2-(3-bromophenyl)-N-(2-methyl-2-phenylpropyl)acetamide
CID 113090289
(2S)-2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3,3-dimethylbutanamide
CID 119767554
3-chloro-N-[2-(4-chlorophenyl)-2-methylpropyl]propanamide
CID 110480800
4-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-methoxybutanamide
CID 120591285
2-(3-bromophenyl)-N-(chloromethyl)-2-methylpropan-1-amine
CID 115263709
2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-hydroxypropanamide
CID 115180213
3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
CID 115164417
3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid
CID 115218396
N-[2-(3-bromophenyl)-2-methylpropyl]-1-(methylaminomethyl)cyclopropane-1-carboxamide
CID 115183179

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide?
The IUPAC name of N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide (CID 115162745) is N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide.
What is the SMILES notation for N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide?
The canonical SMILES for N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide is CC(C)(CNC(=O)CCCl)c1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide?
The InChIKey is PZBYYVFVXNWTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-13(2,9-16-12(17)6-7-15)10-4-3-5-11(14)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide?
N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide has a molecular weight of 318.64 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide is sourced from PubChem (CID 115162745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).