4-but-3-ynyl-2-chloro-1-propan-2-ylbenzene

C13H15Cl — CID 146392410

IUPAC4-but-3-ynyl-2-chloro-1-propan-2-ylbenzene
SMILESC#CCCc1ccc(C(C)C)c(Cl)c1
InChIInChI=1S/C13H15Cl/c1-4-5-6-11-7-8-12(10(2)3)13(14)9-11/h1,7-10H,5-6H2,2-3H3
InChIKeyRZOCWCIRSDJBMP-UHFFFAOYSA-N
MW206.72 g/mol
LogP4.03
Rot. Bonds3

About 4-but-3-ynyl-2-chloro-1-propan-2-ylbenzene

4-but-3-ynyl-2-chloro-1-propan-2-ylbenzene (PubChem CID 146392410) has the molecular formula C13H15Cl and a molecular weight of 206.72 g/mol. Its IUPAC name is 4-but-3-ynyl-2-chloro-1-propan-2-ylbenzene.

Molecular Properties

Compound Name4-but-3-ynyl-2-chloro-1-propan-2-ylbenzene
PubChem CID146392410
Molecular FormulaC13H15Cl
Molecular Weight206.72 g/mol
Exact Mass206.09
IUPAC Name4-but-3-ynyl-2-chloro-1-propan-2-ylbenzene
SMILESC#CCCc1ccc(C(C)C)c(Cl)c1
InChIInChI=1S/C13H15Cl/c1-4-5-6-11-7-8-12(10(2)3)13(14)9-11/h1,7-10H,5-6H2,2-3H3
InChIKeyRZOCWCIRSDJBMP-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.72
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

O-[(3-chloro-4-propan-2-ylphenyl)methyl]hydroxylamine
CID 117288927
2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene
CID 162184316
1-but-3-ynyl-4-propylbenzene
CID 57182536
3-(3-bromo-4-propan-2-ylphenyl)propanenitrile
CID 84804223
2-chloro-1-(difluoromethyl)-4-propylbenzene
CID 139607010
1-but-3-ynyl-4-(4-methylphenyl)benzene
CID 20663125
5-chloro-2-[(3-chloro-4-propan-2-ylphenyl)methyl]-6-propan-2-yl-3-(trifluoromethyl)pyridine
CID 138603055
1-but-3-ynyl-3-ethoxybenzene
CID 164663959
(4-but-3-ynylphenyl)methanol
CID 23596609
1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene
CID 158524706
[1-(3-chloro-4-propan-2-ylphenyl)cyclopropyl]methanol
CID 105424457
2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene
CID 164993906

Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynyl-2-chloro-1-propan-2-ylbenzene?
The IUPAC name of 4-but-3-ynyl-2-chloro-1-propan-2-ylbenzene (CID 146392410) is 4-but-3-ynyl-2-chloro-1-propan-2-ylbenzene.
What is the SMILES notation for 4-but-3-ynyl-2-chloro-1-propan-2-ylbenzene?
The canonical SMILES for 4-but-3-ynyl-2-chloro-1-propan-2-ylbenzene is C#CCCc1ccc(C(C)C)c(Cl)c1.
What is the InChIKey of 4-but-3-ynyl-2-chloro-1-propan-2-ylbenzene?
The InChIKey is RZOCWCIRSDJBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl/c1-4-5-6-11-7-8-12(10(2)3)13(14)9-11/h1,7-10H,5-6H2,2-3H3.
What are the key properties of 4-but-3-ynyl-2-chloro-1-propan-2-ylbenzene?
4-but-3-ynyl-2-chloro-1-propan-2-ylbenzene has a molecular weight of 206.72 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynyl-2-chloro-1-propan-2-ylbenzene is sourced from PubChem (CID 146392410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).