3-(chloromethyl)pentan-3-ylbenzene

C12H17Cl — CID 65439114

IUPAC3-(chloromethyl)pentan-3-ylbenzene
SMILESCCC(CC)(CCl)c1ccccc1
InChIInChI=1S/C12H17Cl/c1-3-12(4-2,10-13)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyAVGFJPTUUIMNFT-UHFFFAOYSA-N
MW196.72 g/mol
LogP3.98
Rot. Bonds4

About 3-(chloromethyl)pentan-3-ylbenzene

3-(chloromethyl)pentan-3-ylbenzene (PubChem CID 65439114) has the molecular formula C12H17Cl and a molecular weight of 196.72 g/mol. Its IUPAC name is 3-(chloromethyl)pentan-3-ylbenzene.

Molecular Properties

Compound Name3-(chloromethyl)pentan-3-ylbenzene
PubChem CID65439114
Molecular FormulaC12H17Cl
Molecular Weight196.72 g/mol
Exact Mass196.10
IUPAC Name3-(chloromethyl)pentan-3-ylbenzene
SMILESCCC(CC)(CCl)c1ccccc1
InChIInChI=1S/C12H17Cl/c1-3-12(4-2,10-13)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyAVGFJPTUUIMNFT-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.72
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)pentan-3-ylbenzene 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

3-(chloromethyl)undecan-3-ylbenzene
CID 66033821
[1-chloro-2-(2,2,2-trifluoroethoxymethyl)butan-2-yl]benzene
CID 106706529
1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 79453553
2-ethyl-N-methyl-2-phenylbutan-1-amine
CID 62596018
1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene
CID 79453481
2-[3-chloro-2-(chloromethyl)-2-phenylpropyl]thiophene
CID 79447054
3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran
CID 79220256
1-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methoxybenzene
CID 79446963
2-ethyl-2-phenyl-N-propylbutan-1-amine
CID 62596576
[1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene
CID 79447335
4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene
CID 79447242
2-(methylaminomethyl)-2-phenylbutan-1-ol
CID 13463568

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)pentan-3-ylbenzene?
The IUPAC name of 3-(chloromethyl)pentan-3-ylbenzene (CID 65439114) is 3-(chloromethyl)pentan-3-ylbenzene.
What is the SMILES notation for 3-(chloromethyl)pentan-3-ylbenzene?
The canonical SMILES for 3-(chloromethyl)pentan-3-ylbenzene is CCC(CC)(CCl)c1ccccc1.
What is the InChIKey of 3-(chloromethyl)pentan-3-ylbenzene?
The InChIKey is AVGFJPTUUIMNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl/c1-3-12(4-2,10-13)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 3-(chloromethyl)pentan-3-ylbenzene?
3-(chloromethyl)pentan-3-ylbenzene has a molecular weight of 196.72 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)pentan-3-ylbenzene is sourced from PubChem (CID 65439114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).