1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene

C13H15ClO — CID 60799909

IUPAC1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene
SMILESCC(C)COc1cccc(C#CCCl)c1
InChIInChI=1S/C13H15ClO/c1-11(2)10-15-13-7-3-5-12(9-13)6-4-8-14/h3,5,7,9,11H,8,10H2,1-2H3
InChIKeyIIVAKBKVYBMZSW-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.31
Rot. Bonds3

About 1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene

1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene (PubChem CID 60799909) has the molecular formula C13H15ClO and a molecular weight of 222.72 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene
PubChem CID60799909
Molecular FormulaC13H15ClO
Molecular Weight222.72 g/mol
Exact Mass222.08
IUPAC Name1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene
SMILESCC(C)COc1cccc(C#CCCl)c1
InChIInChI=1S/C13H15ClO/c1-11(2)10-15-13-7-3-5-12(9-13)6-4-8-14/h3,5,7,9,11H,8,10H2,1-2H3
InChIKeyIIVAKBKVYBMZSW-UHFFFAOYSA-N
XLogP3.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloroprop-1-ynyl)-3-(2-fluoroethoxy)benzene
CID 80695454
1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene
CID 63418689
1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene
CID 81113534
1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene
CID 63418646
1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene
CID 54956194
1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene
CID 104794301
1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene
CID 65458621
1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 102858065
1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene
CID 114334344
1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene
CID 61484352
4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 114857364
1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole
CID 61493662

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene (CID 60799909) is 1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene is CC(C)COc1cccc(C#CCCl)c1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene?
The InChIKey is IIVAKBKVYBMZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO/c1-11(2)10-15-13-7-3-5-12(9-13)6-4-8-14/h3,5,7,9,11H,8,10H2,1-2H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene?
1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene has a molecular weight of 222.72 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene is sourced from PubChem (CID 60799909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).