1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene

C18H21Cl — CID 63435435

IUPAC1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene
SMILESCc1cccc(C(Cl)c2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C18H21Cl/c1-12(2)15-8-10-16(11-9-15)18(19)17-7-5-6-13(3)14(17)4/h5-12,18H,1-4H3
InChIKeyFFUISBPAZFVKTO-UHFFFAOYSA-N
MW272.82 g/mol
LogP5.76
Rot. Bonds3

About 1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene

1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene (PubChem CID 63435435) has the molecular formula C18H21Cl and a molecular weight of 272.82 g/mol. Its IUPAC name is 1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene
PubChem CID63435435
Molecular FormulaC18H21Cl
Molecular Weight272.82 g/mol
Exact Mass272.13
IUPAC Name1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene
SMILESCc1cccc(C(Cl)c2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C18H21Cl/c1-12(2)15-8-10-16(11-9-15)18(19)17-7-5-6-13(3)14(17)4/h5-12,18H,1-4H3
InChIKeyFFUISBPAZFVKTO-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.82
LogP ≤ 55.76
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-[chloro(phenyl)methyl]-2,3-dimethylbenzene
CID 13105628
1,2-dichloro-3-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 55199111
1-[chloro-(3,4-difluorophenyl)methyl]-2,3-dimethylbenzene
CID 63431750
6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63434057
1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;methane
CID 142540260
2-[chloro-(2,3-dimethylphenyl)methyl]-1,3,5-trimethylbenzene
CID 63431805
1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene
CID 79218072
1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene
CID 107099070
1,2-dimethyl-3-propan-2-ylbenzene;N-methylmethanamine
CID 143062777
1-(2,3-dimethylphenyl)-N-methyl-2-(4-propan-2-ylphenyl)ethanamine
CID 115844094
3-[chloro-(4-propan-2-ylphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63433601
1-[bromo-(4-chlorophenyl)methyl]-2,3-dimethylbenzene
CID 63437033

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene?
The IUPAC name of 1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene (CID 63435435) is 1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene.
What is the SMILES notation for 1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene?
The canonical SMILES for 1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene is Cc1cccc(C(Cl)c2ccc(C(C)C)cc2)c1C.
What is the InChIKey of 1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene?
The InChIKey is FFUISBPAZFVKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl/c1-12(2)15-8-10-16(11-9-15)18(19)17-7-5-6-13(3)14(17)4/h5-12,18H,1-4H3.
What are the key properties of 1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene?
1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene has a molecular weight of 272.82 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene is sourced from PubChem (CID 63435435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).