1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene

C14H18BrCl — CID 106870728

IUPAC1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene
SMILESCc1ccc(CC(C)(CBr)C2CC2)c(Cl)c1
InChIInChI=1S/C14H18BrCl/c1-10-3-4-11(13(16)7-10)8-14(2,9-15)12-5-6-12/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyGTCWTHKCRICZPM-UHFFFAOYSA-N
MW301.65 g/mol
LogP5.00
Rot. Bonds4

About 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene

1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene (PubChem CID 106870728) has the molecular formula C14H18BrCl and a molecular weight of 301.65 g/mol. Its IUPAC name is 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene
PubChem CID106870728
Molecular FormulaC14H18BrCl
Molecular Weight301.65 g/mol
Exact Mass300.03
IUPAC Name1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene
SMILESCc1ccc(CC(C)(CBr)C2CC2)c(Cl)c1
InChIInChI=1S/C14H18BrCl/c1-10-3-4-11(13(16)7-10)8-14(2,9-15)12-5-6-12/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyGTCWTHKCRICZPM-UHFFFAOYSA-N
XLogP5.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.65
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene 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

1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chlorobenzene
CID 83151174
4-(3-bromo-2-cyclopropyl-2-methylpropyl)-3-chloropyridine
CID 83151291
3-(2-chloro-4-methylphenyl)-2-cyclopropyl-2-methylpropanoic acid
CID 106865472
1-[2-(bromomethyl)-2-methylpentyl]-2-chloro-4-methylbenzene
CID 106870681
1-(2-chloro-4-methylphenyl)-2-piperidin-3-ylpropan-2-ol
CID 106866125
N-[2-[(2-chloro-4-methylphenyl)methyl]-2,3-dimethylbutyl]cyclopropanamine
CID 106869645
3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 106870767
2-(3-chloro-2-cyclopropyl-2-methylpropyl)-1-methoxy-4-methylbenzene
CID 83151729
2-chloro-1-ethyl-4-methylbenzene;ethane
CID 143541856
1-(2-chloro-4-methylphenyl)-2-(3,5-dimethylphenyl)propan-2-ol
CID 106866548
N-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline
CID 104574833
2-[(2-chloro-4-methylphenyl)methyl]-2-ethyl-N-methylbutan-1-amine
CID 106869525

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene?
The IUPAC name of 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene (CID 106870728) is 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene.
What is the SMILES notation for 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene?
The canonical SMILES for 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene is Cc1ccc(CC(C)(CBr)C2CC2)c(Cl)c1.
What is the InChIKey of 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene?
The InChIKey is GTCWTHKCRICZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrCl/c1-10-3-4-11(13(16)7-10)8-14(2,9-15)12-5-6-12/h3-4,7,12H,5-6,8-9H2,1-2H3.
What are the key properties of 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene?
1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene has a molecular weight of 301.65 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene is sourced from PubChem (CID 106870728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).