2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene

C14H15ClO — CID 60802185

IUPAC2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene
SMILESCc1ccc(OCC2CC2)c(C#CCCl)c1
InChIInChI=1S/C14H15ClO/c1-11-4-7-14(16-10-12-5-6-12)13(9-11)3-2-8-15/h4,7,9,12H,5-6,8,10H2,1H3
InChIKeyCHCWHOVEUNUWBL-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.37
Rot. Bonds3

About 2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene

2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene (PubChem CID 60802185) has the molecular formula C14H15ClO and a molecular weight of 234.73 g/mol. Its IUPAC name is 2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene.

Molecular Properties

Compound Name2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene
PubChem CID60802185
Molecular FormulaC14H15ClO
Molecular Weight234.73 g/mol
Exact Mass234.08
IUPAC Name2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene
SMILESCc1ccc(OCC2CC2)c(C#CCCl)c1
InChIInChI=1S/C14H15ClO/c1-11-4-7-14(16-10-12-5-6-12)13(9-11)3-2-8-15/h4,7,9,12H,5-6,8,10H2,1H3
InChIKeyCHCWHOVEUNUWBL-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.37
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

4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol
CID 61342842
3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 62384806
2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene
CID 63418642
2-(cyclopentylmethoxy)-5-methylbenzonitrile
CID 107928225
2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene
CID 63418732
2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene
CID 55025075
2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103411422
4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene
CID 63419429
2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene
CID 60801493
3-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]thiolane 1,1-dioxide
CID 54914742
3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine
CID 102878103
2-(cyclopropylmethoxy)-1,4-dimethylbenzene
CID 160770501

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene?
The IUPAC name of 2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene (CID 60802185) is 2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene.
What is the SMILES notation for 2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene?
The canonical SMILES for 2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene is Cc1ccc(OCC2CC2)c(C#CCCl)c1.
What is the InChIKey of 2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene?
The InChIKey is CHCWHOVEUNUWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO/c1-11-4-7-14(16-10-12-5-6-12)13(9-11)3-2-8-15/h4,7,9,12H,5-6,8,10H2,1H3.
What are the key properties of 2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene?
2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene has a molecular weight of 234.73 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene is sourced from PubChem (CID 60802185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).