4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene

C14H17ClO — CID 83933419

IUPAC4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene
SMILESC#CC(C)Cc1cc(Cl)ccc1OCCC
InChIInChI=1S/C14H17ClO/c1-4-8-16-14-7-6-13(15)10-12(14)9-11(3)5-2/h2,6-7,10-11H,4,8-9H2,1,3H3
InChIKeyWMVQDJXMEUAWLP-UHFFFAOYSA-N
MW236.74 g/mol
LogP3.94
Rot. Bonds5

About 4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene

4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene (PubChem CID 83933419) has the molecular formula C14H17ClO and a molecular weight of 236.74 g/mol. Its IUPAC name is 4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene.

Molecular Properties

Compound Name4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene
PubChem CID83933419
Molecular FormulaC14H17ClO
Molecular Weight236.74 g/mol
Exact Mass236.10
IUPAC Name4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene
SMILESC#CC(C)Cc1cc(Cl)ccc1OCCC
InChIInChI=1S/C14H17ClO/c1-4-8-16-14-7-6-13(15)10-12(14)9-11(3)5-2/h2,6-7,10-11H,4,8-9H2,1,3H3
InChIKeyWMVQDJXMEUAWLP-UHFFFAOYSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-4-chloro-1-propoxybenzene
CID 43142008
4-(2-methylbut-3-ynyl)-1,2-dipropoxybenzene
CID 83932021
2-(aminomethyl)-3-(5-chloro-2-propoxyphenyl)propan-1-ol
CID 83933372
1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one
CID 83933394
1-ethoxy-4-methyl-2-(2-methylbut-3-ynyl)benzene
CID 83933680
1-chloro-2,4-diethoxy-5-(2-methylbut-3-ynyl)benzene
CID 83943457
2-(5-chloro-2-propoxyphenyl)-N-methylethanamine
CID 82550114
N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
CID 29224432
(1R)-1-(5-chloro-2-propoxyphenyl)ethanol
CID 63364392
3-(5-chloro-2-propoxyphenyl)-2-(4-methylphenyl)propanoic acid
CID 83953981
4-fluoro-2-(2-methylpent-3-ynyl)-1-propoxybenzene
CID 83944195
1-[5-chloro-2-(3-methylbutoxy)phenyl]butan-2-amine
CID 63421655

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene?
The IUPAC name of 4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene (CID 83933419) is 4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene.
What is the SMILES notation for 4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene?
The canonical SMILES for 4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene is C#CC(C)Cc1cc(Cl)ccc1OCCC.
What is the InChIKey of 4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene?
The InChIKey is WMVQDJXMEUAWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO/c1-4-8-16-14-7-6-13(15)10-12(14)9-11(3)5-2/h2,6-7,10-11H,4,8-9H2,1,3H3.
What are the key properties of 4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene?
4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene has a molecular weight of 236.74 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene is sourced from PubChem (CID 83933419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).