5-(chloromethyl)-1,3-dimethyl-2-pentan-2-yloxybenzene

C14H21ClO — CID 107896120

IUPAC5-(chloromethyl)-1,3-dimethyl-2-pentan-2-yloxybenzene
SMILESCCCC(C)Oc1c(C)cc(CCl)cc1C
InChIInChI=1S/C14H21ClO/c1-5-6-12(4)16-14-10(2)7-13(9-15)8-11(14)3/h7-8,12H,5-6,9H2,1-4H3
InChIKeyAJWFLXYZPABONY-UHFFFAOYSA-N
MW240.77 g/mol
LogP4.61
Rot. Bonds5

About 5-(chloromethyl)-1,3-dimethyl-2-pentan-2-yloxybenzene

5-(chloromethyl)-1,3-dimethyl-2-pentan-2-yloxybenzene (PubChem CID 107896120) has the molecular formula C14H21ClO and a molecular weight of 240.77 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-dimethyl-2-pentan-2-yloxybenzene.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-dimethyl-2-pentan-2-yloxybenzene
PubChem CID107896120
Molecular FormulaC14H21ClO
Molecular Weight240.77 g/mol
Exact Mass240.13
IUPAC Name5-(chloromethyl)-1,3-dimethyl-2-pentan-2-yloxybenzene
SMILESCCCC(C)Oc1c(C)cc(CCl)cc1C
InChIInChI=1S/C14H21ClO/c1-5-6-12(4)16-14-10(2)7-13(9-15)8-11(14)3/h7-8,12H,5-6,9H2,1-4H3
InChIKeyAJWFLXYZPABONY-UHFFFAOYSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.77
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dimethyl-4-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 107890682
5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene
CID 107896183
(3,5-difluoro-4-pentan-2-yloxyphenyl)methanol
CID 107892314
5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene
CID 43129659
2-(3,5-dimethyl-4-pentan-2-yloxyphenyl)-3,3-dimethyloxetane
CID 71104329
2-(5-bromo-3-methyl-2-pentan-2-yloxyphenyl)ethanamine
CID 107885585
N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine
CID 43276756
3-(2,4,6-trimethylphenoxy)butan-1-ol
CID 82077707
(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methanol
CID 114013408
2-(2-butoxyethoxy)-5-(chloromethyl)-1,3-dimethylbenzene
CID 54956349
4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene
CID 107896133
N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]-2-methylpropan-2-amine
CID 63501583

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,3-dimethyl-2-pentan-2-yloxybenzene?
The IUPAC name of 5-(chloromethyl)-1,3-dimethyl-2-pentan-2-yloxybenzene (CID 107896120) is 5-(chloromethyl)-1,3-dimethyl-2-pentan-2-yloxybenzene.
What is the SMILES notation for 5-(chloromethyl)-1,3-dimethyl-2-pentan-2-yloxybenzene?
The canonical SMILES for 5-(chloromethyl)-1,3-dimethyl-2-pentan-2-yloxybenzene is CCCC(C)Oc1c(C)cc(CCl)cc1C.
What is the InChIKey of 5-(chloromethyl)-1,3-dimethyl-2-pentan-2-yloxybenzene?
The InChIKey is AJWFLXYZPABONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO/c1-5-6-12(4)16-14-10(2)7-13(9-15)8-11(14)3/h7-8,12H,5-6,9H2,1-4H3.
What are the key properties of 5-(chloromethyl)-1,3-dimethyl-2-pentan-2-yloxybenzene?
5-(chloromethyl)-1,3-dimethyl-2-pentan-2-yloxybenzene has a molecular weight of 240.77 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-dimethyl-2-pentan-2-yloxybenzene is sourced from PubChem (CID 107896120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).