4-(chloromethyl)-2-methyl-1-prop-2-enoxybenzene

C11H13ClO — CID 22242077

IUPAC4-(chloromethyl)-2-methyl-1-prop-2-enoxybenzene
SMILESC=CCOc1ccc(CCl)cc1C
InChIInChI=1S/C11H13ClO/c1-3-6-13-11-5-4-10(8-12)7-9(11)2/h3-5,7H,1,6,8H2,2H3
InChIKeyULTUFKPHOQGERU-UHFFFAOYSA-N
MW196.68 g/mol
LogP3.30
Rot. Bonds4

About 4-(chloromethyl)-2-methyl-1-prop-2-enoxybenzene

4-(chloromethyl)-2-methyl-1-prop-2-enoxybenzene (PubChem CID 22242077) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is 4-(chloromethyl)-2-methyl-1-prop-2-enoxybenzene.

Molecular Properties

Compound Name4-(chloromethyl)-2-methyl-1-prop-2-enoxybenzene
PubChem CID22242077
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name4-(chloromethyl)-2-methyl-1-prop-2-enoxybenzene
SMILESC=CCOc1ccc(CCl)cc1C
InChIInChI=1S/C11H13ClO/c1-3-6-13-11-5-4-10(8-12)7-9(11)2/h3-5,7H,1,6,8H2,2H3
InChIKeyULTUFKPHOQGERU-UHFFFAOYSA-N
XLogP3.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis(chloromethyl)-1-prop-2-enoxybenzene
CID 71378688
2,4-dimethyl-1-prop-2-enoxybenzene
CID 3023179
4-(chloromethyl)-1-cyclopropyloxy-2-methylbenzene
CID 130057373
3-methyl-4-prop-2-enoxybenzenesulfonamide
CID 82921078
5-[1,1-bis(3-methyl-4-prop-2-enoxyphenyl)ethyl]-1,3-dimethyl-2-prop-2-enoxybenzene
CID 171421209
1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene
CID 63565881
4-(chloromethyl)-1-(2-fluorophenoxy)-2-methylbenzene
CID 63565705
2,4-dibromo-1-[4-(chloromethyl)-2-methylphenoxy]benzene
CID 64720664
1-chloro-4-(chloromethyl)-2-methylbenzene
CID 524342
4-(chloromethyl)-1,2-diethoxybenzene
CID 2434831
(4-methoxy-3-prop-2-enoxyphenyl)methanol
CID 28562283
4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene
CID 13057211

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-methyl-1-prop-2-enoxybenzene?
The IUPAC name of 4-(chloromethyl)-2-methyl-1-prop-2-enoxybenzene (CID 22242077) is 4-(chloromethyl)-2-methyl-1-prop-2-enoxybenzene.
What is the SMILES notation for 4-(chloromethyl)-2-methyl-1-prop-2-enoxybenzene?
The canonical SMILES for 4-(chloromethyl)-2-methyl-1-prop-2-enoxybenzene is C=CCOc1ccc(CCl)cc1C.
What is the InChIKey of 4-(chloromethyl)-2-methyl-1-prop-2-enoxybenzene?
The InChIKey is ULTUFKPHOQGERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO/c1-3-6-13-11-5-4-10(8-12)7-9(11)2/h3-5,7H,1,6,8H2,2H3.
What are the key properties of 4-(chloromethyl)-2-methyl-1-prop-2-enoxybenzene?
4-(chloromethyl)-2-methyl-1-prop-2-enoxybenzene has a molecular weight of 196.68 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-methyl-1-prop-2-enoxybenzene is sourced from PubChem (CID 22242077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).