1-chloro-3-methyl-2-propan-2-ylbenzene

C10H13Cl — CID 20768951

IUPAC1-chloro-3-methyl-2-propan-2-ylbenzene
SMILESCc1cccc(Cl)c1C(C)C
InChIInChI=1S/C10H13Cl/c1-7(2)10-8(3)5-4-6-9(10)11/h4-7H,1-3H3
InChIKeyNXUJLUAVBVMDQP-UHFFFAOYSA-N
MW168.67 g/mol
LogP3.77
Rot. Bonds1

About 1-chloro-3-methyl-2-propan-2-ylbenzene

1-chloro-3-methyl-2-propan-2-ylbenzene (PubChem CID 20768951) has the molecular formula C10H13Cl and a molecular weight of 168.67 g/mol. Its IUPAC name is 1-chloro-3-methyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-chloro-3-methyl-2-propan-2-ylbenzene
PubChem CID20768951
Molecular FormulaC10H13Cl
Molecular Weight168.67 g/mol
Exact Mass168.07
IUPAC Name1-chloro-3-methyl-2-propan-2-ylbenzene
SMILESCc1cccc(Cl)c1C(C)C
InChIInChI=1S/C10H13Cl/c1-7(2)10-8(3)5-4-6-9(10)11/h4-7H,1-3H3
InChIKeyNXUJLUAVBVMDQP-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.67
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-dichloro-2-propan-2-ylbenzene
CID 14028117
1-(2-chloro-6-methylphenyl)ethyl-oxosulfanium
CID 174707356
1-amino-1-(2-chloro-6-methylphenyl)propan-2-ol
CID 55270715
(1S,2S)-1-(2-chloro-6-methylphenyl)-2-methoxypropan-1-ol
CID 90430903
deuteriomethane;1,3-dimethyl-2-propan-2-ylbenzene;ethane
CID 158876581
(1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol
CID 131371288
(1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171250005
1-chloro-2-methylbenzene;2-methylpropane
CID 155693193
(1S,2R)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol;hydrochloride
CID 171269988
1-methyl-3-(3-methyl-2-propan-2-ylphenoxy)-2-propan-2-ylbenzene
CID 70475927
1-chloro-1-(2-chloro-6-methylphenyl)propan-2-one
CID 131029150
(1S)-1-(2-chloro-6-methylphenyl)propane-1,3-diamine
CID 130854028

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-2-propan-2-ylbenzene?
The IUPAC name of 1-chloro-3-methyl-2-propan-2-ylbenzene (CID 20768951) is 1-chloro-3-methyl-2-propan-2-ylbenzene.
What is the SMILES notation for 1-chloro-3-methyl-2-propan-2-ylbenzene?
The canonical SMILES for 1-chloro-3-methyl-2-propan-2-ylbenzene is Cc1cccc(Cl)c1C(C)C.
What is the InChIKey of 1-chloro-3-methyl-2-propan-2-ylbenzene?
The InChIKey is NXUJLUAVBVMDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl/c1-7(2)10-8(3)5-4-6-9(10)11/h4-7H,1-3H3.
What are the key properties of 1-chloro-3-methyl-2-propan-2-ylbenzene?
1-chloro-3-methyl-2-propan-2-ylbenzene has a molecular weight of 168.67 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-2-propan-2-ylbenzene is sourced from PubChem (CID 20768951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).