azane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene

C12H18ClN — CID 68825933

IUPACazane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene
SMILESC=CCc1c(CCl)ccc(C)c1C.N
InChIInChI=1S/C12H15Cl.H3N/c1-4-5-12-10(3)9(2)6-7-11(12)8-13;/h4,6-7H,1,5,8H2,2-3H3;1H3
InChIKeyBVJOCLBQEYWUGV-UHFFFAOYSA-N
MW211.74 g/mol
LogP3.93
Rot. Bonds3

About azane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene

azane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene (PubChem CID 68825933) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is azane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene.

Molecular Properties

Compound Nameazane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene
PubChem CID68825933
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Nameazane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene
SMILESC=CCc1c(CCl)ccc(C)c1C.N
InChIInChI=1S/C12H15Cl.H3N/c1-4-5-12-10(3)9(2)6-7-11(12)8-13;/h4,6-7H,1,5,8H2,2-3H3;1H3
InChIKeyBVJOCLBQEYWUGV-UHFFFAOYSA-N
XLogP3.93
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 53.93
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of azane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene?
The IUPAC name of azane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene (CID 68825933) is azane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene.
What is the SMILES notation for azane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene?
The canonical SMILES for azane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene is C=CCc1c(CCl)ccc(C)c1C.N.
What is the InChIKey of azane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene?
The InChIKey is BVJOCLBQEYWUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl.H3N/c1-4-5-12-10(3)9(2)6-7-11(12)8-13;/h4,6-7H,1,5,8H2,2-3H3;1H3.
What are the key properties of azane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene?
azane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene has a molecular weight of 211.74 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene is sourced from PubChem (CID 68825933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).