1-chloro-3-(2-phenylbutoxy)benzene

C16H17ClO — CID 70672799

IUPAC1-chloro-3-(2-phenylbutoxy)benzene
SMILESCCC(COc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C16H17ClO/c1-2-13(14-7-4-3-5-8-14)12-18-16-10-6-9-15(17)11-16/h3-11,13H,2,12H2,1H3
InChIKeySSSCGUFXSMMVQV-UHFFFAOYSA-N
MW260.76 g/mol
LogP4.91
Rot. Bonds5

About 1-chloro-3-(2-phenylbutoxy)benzene

1-chloro-3-(2-phenylbutoxy)benzene (PubChem CID 70672799) has the molecular formula C16H17ClO and a molecular weight of 260.76 g/mol. Its IUPAC name is 1-chloro-3-(2-phenylbutoxy)benzene.

Molecular Properties

Compound Name1-chloro-3-(2-phenylbutoxy)benzene
PubChem CID70672799
Molecular FormulaC16H17ClO
Molecular Weight260.76 g/mol
Exact Mass260.10
IUPAC Name1-chloro-3-(2-phenylbutoxy)benzene
SMILESCCC(COc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C16H17ClO/c1-2-13(14-7-4-3-5-8-14)12-18-16-10-6-9-15(17)11-16/h3-11,13H,2,12H2,1H3
InChIKeySSSCGUFXSMMVQV-UHFFFAOYSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-3-(2-methylbutoxy)benzene
CID 64764370
2-(3-chlorophenyl)-3-phenoxypropan-1-amine
CID 117242977
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CID 105119515
2-[(3-chlorophenoxy)methyl]butan-1-amine
CID 117241903
4-(3-chlorophenoxy)-2-phenylbutan-1-amine
CID 82138848
2-(3-chlorophenoxy)-1-(3-chlorophenyl)ethanol
CID 115766354
1-(3-chlorophenoxy)propan-2-amine;hydrochloride
CID 86262438
2-(3-chlorophenoxy)-1-(3,5-dimethylphenyl)ethanol
CID 105079210
1-(3-chlorophenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 60632879
N-[1-(3-chlorophenyl)-2-phenoxyethyl]propan-1-amine
CID 63416306
3-(3-chlorophenoxy)-2-(3-fluorophenyl)propan-1-ol
CID 117243052
3-(3-chlorophenoxy)propane-1,2-diamine
CID 70391291

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-phenylbutoxy)benzene?
The IUPAC name of 1-chloro-3-(2-phenylbutoxy)benzene (CID 70672799) is 1-chloro-3-(2-phenylbutoxy)benzene.
What is the SMILES notation for 1-chloro-3-(2-phenylbutoxy)benzene?
The canonical SMILES for 1-chloro-3-(2-phenylbutoxy)benzene is CCC(COc1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of 1-chloro-3-(2-phenylbutoxy)benzene?
The InChIKey is SSSCGUFXSMMVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO/c1-2-13(14-7-4-3-5-8-14)12-18-16-10-6-9-15(17)11-16/h3-11,13H,2,12H2,1H3.
What are the key properties of 1-chloro-3-(2-phenylbutoxy)benzene?
1-chloro-3-(2-phenylbutoxy)benzene has a molecular weight of 260.76 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-phenylbutoxy)benzene is sourced from PubChem (CID 70672799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).