1-(4-butoxy-3-chlorophenyl)ethanol

C12H17ClO2 — CID 91632940

IUPAC1-(4-butoxy-3-chlorophenyl)ethanol
SMILESCCCCOc1ccc(C(C)O)cc1Cl
InChIInChI=1S/C12H17ClO2/c1-3-4-7-15-12-6-5-10(9(2)14)8-11(12)13/h5-6,8-9,14H,3-4,7H2,1-2H3
InChIKeyFBNMPUYBMMIHLO-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.57
Rot. Bonds5

About 1-(4-butoxy-3-chlorophenyl)ethanol

1-(4-butoxy-3-chlorophenyl)ethanol (PubChem CID 91632940) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 1-(4-butoxy-3-chlorophenyl)ethanol.

Molecular Properties

Compound Name1-(4-butoxy-3-chlorophenyl)ethanol
PubChem CID91632940
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name1-(4-butoxy-3-chlorophenyl)ethanol
SMILESCCCCOc1ccc(C(C)O)cc1Cl
InChIInChI=1S/C12H17ClO2/c1-3-4-7-15-12-6-5-10(9(2)14)8-11(12)13/h5-6,8-9,14H,3-4,7H2,1-2H3
InChIKeyFBNMPUYBMMIHLO-UHFFFAOYSA-N
XLogP3.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-ethoxyphenyl)ethanol
CID 82076442
(1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol
CID 104863661
(1S)-1-[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanol
CID 103410329
1-(4-butoxy-3-fluorophenyl)ethanol
CID 91636248
(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol
CID 63364662
1-(3-chloro-4-hexoxyphenyl)ethanamine
CID 55130353
1-(4-methoxy-3-pentoxyphenyl)ethanol
CID 91655145
1-(3-chloro-4-hexoxyphenyl)-N-methylethanamine
CID 55222844
(1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol
CID 106726351
2-[2-chloro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-propylacetamide
CID 113389961
(4-butoxyphenyl)-(3,4-dichlorophenyl)methanol
CID 105133325
1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene
CID 59690979

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-chlorophenyl)ethanol?
The IUPAC name of 1-(4-butoxy-3-chlorophenyl)ethanol (CID 91632940) is 1-(4-butoxy-3-chlorophenyl)ethanol.
What is the SMILES notation for 1-(4-butoxy-3-chlorophenyl)ethanol?
The canonical SMILES for 1-(4-butoxy-3-chlorophenyl)ethanol is CCCCOc1ccc(C(C)O)cc1Cl.
What is the InChIKey of 1-(4-butoxy-3-chlorophenyl)ethanol?
The InChIKey is FBNMPUYBMMIHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-3-4-7-15-12-6-5-10(9(2)14)8-11(12)13/h5-6,8-9,14H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-butoxy-3-chlorophenyl)ethanol?
1-(4-butoxy-3-chlorophenyl)ethanol has a molecular weight of 228.72 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-chlorophenyl)ethanol is sourced from PubChem (CID 91632940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).