1-[2-(bromomethyl)-2-methylpentyl]-2-chloro-4-methylbenzene

C14H20BrCl — CID 106870681

IUPAC1-[2-(bromomethyl)-2-methylpentyl]-2-chloro-4-methylbenzene
SMILESCCCC(C)(CBr)Cc1ccc(C)cc1Cl
InChIInChI=1S/C14H20BrCl/c1-4-7-14(3,10-15)9-12-6-5-11(2)8-13(12)16/h5-6,8H,4,7,9-10H2,1-3H3
InChIKeyMSIMCNIRBDMZDT-UHFFFAOYSA-N
MW303.67 g/mol
LogP5.39
Rot. Bonds5

About 1-[2-(bromomethyl)-2-methylpentyl]-2-chloro-4-methylbenzene

1-[2-(bromomethyl)-2-methylpentyl]-2-chloro-4-methylbenzene (PubChem CID 106870681) has the molecular formula C14H20BrCl and a molecular weight of 303.67 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-methylpentyl]-2-chloro-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-methylpentyl]-2-chloro-4-methylbenzene
PubChem CID106870681
Molecular FormulaC14H20BrCl
Molecular Weight303.67 g/mol
Exact Mass302.04
IUPAC Name1-[2-(bromomethyl)-2-methylpentyl]-2-chloro-4-methylbenzene
SMILESCCCC(C)(CBr)Cc1ccc(C)cc1Cl
InChIInChI=1S/C14H20BrCl/c1-4-7-14(3,10-15)9-12-6-5-11(2)8-13(12)16/h5-6,8H,4,7,9-10H2,1-3H3
InChIKeyMSIMCNIRBDMZDT-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.67
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene
CID 106870728
N-[(2-chloro-4-methylphenyl)methyl]-2-methylpentan-2-amine
CID 106863177
2-chloro-1-ethyl-4-methylbenzene;ethane
CID 143541856
1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene
CID 66047818
2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol
CID 66025240
1-(2-chloro-4-methylphenyl)-2-(3,5-dimethylphenyl)propan-2-ol
CID 106866548
5-(2-chloro-4-methylphenyl)-N-ethyl-4,4-dimethylpentan-2-amine
CID 106870193
1-[3-bromo-2-(bromomethyl)-2-methylpropyl]-2-chlorobenzene
CID 79452940
2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106869920
1-(2-chloro-4-methylphenyl)-2-(4-ethylphenyl)propan-2-ol
CID 106866102
2-[2-(bromomethyl)-2-methylbutyl]-1,4-dichlorobenzene
CID 66050273
2-[(2-chloro-4-methylphenyl)methyl]-2-ethyl-N-methylbutan-1-amine
CID 106869525

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-methylpentyl]-2-chloro-4-methylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-2-methylpentyl]-2-chloro-4-methylbenzene (CID 106870681) is 1-[2-(bromomethyl)-2-methylpentyl]-2-chloro-4-methylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-2-methylpentyl]-2-chloro-4-methylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-2-methylpentyl]-2-chloro-4-methylbenzene is CCCC(C)(CBr)Cc1ccc(C)cc1Cl.
What is the InChIKey of 1-[2-(bromomethyl)-2-methylpentyl]-2-chloro-4-methylbenzene?
The InChIKey is MSIMCNIRBDMZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrCl/c1-4-7-14(3,10-15)9-12-6-5-11(2)8-13(12)16/h5-6,8H,4,7,9-10H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-2-methylpentyl]-2-chloro-4-methylbenzene?
1-[2-(bromomethyl)-2-methylpentyl]-2-chloro-4-methylbenzene has a molecular weight of 303.67 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-methylpentyl]-2-chloro-4-methylbenzene is sourced from PubChem (CID 106870681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).