[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol

C14H21ClO3 — CID 112612739

IUPAC[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol
SMILESCC(C)CCOCCOc1c(Cl)cccc1CO
InChIInChI=1S/C14H21ClO3/c1-11(2)6-7-17-8-9-18-14-12(10-16)4-3-5-13(14)15/h3-5,11,16H,6-10H2,1-2H3
InChIKeyPUKBTUFGAAIZCB-UHFFFAOYSA-N
MW272.77 g/mol
LogP3.27
Rot. Bonds8

About [3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol

[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol (PubChem CID 112612739) has the molecular formula C14H21ClO3 and a molecular weight of 272.77 g/mol. Its IUPAC name is [3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol.

Molecular Properties

Compound Name[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol
PubChem CID112612739
Molecular FormulaC14H21ClO3
Molecular Weight272.77 g/mol
Exact Mass272.12
IUPAC Name[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol
SMILESCC(C)CCOCCOc1c(Cl)cccc1CO
InChIInChI=1S/C14H21ClO3/c1-11(2)6-7-17-8-9-18-14-12(10-16)4-3-5-13(14)15/h3-5,11,16H,6-10H2,1-2H3
InChIKeyPUKBTUFGAAIZCB-UHFFFAOYSA-N
XLogP3.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.77
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 115954574
3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
CID 112611318
1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene
CID 106454047
1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 112608537
(3-chloro-2-octoxyphenyl)methanol
CID 112612718
[3-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanol
CID 112612892
1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104564283
[3,5-dichloro-2-(3-methylbutoxy)phenyl]methanol
CID 43516162
2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine
CID 112615068
(3-chloro-2-methoxyphenyl)methanol
CID 54184130
[3-fluoro-2-(4-methylpentoxy)phenyl]methanol
CID 112613210
N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 115954772

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol?
The IUPAC name of [3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol (CID 112612739) is [3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol.
What is the SMILES notation for [3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol?
The canonical SMILES for [3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol is CC(C)CCOCCOc1c(Cl)cccc1CO.
What is the InChIKey of [3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol?
The InChIKey is PUKBTUFGAAIZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO3/c1-11(2)6-7-17-8-9-18-14-12(10-16)4-3-5-13(14)15/h3-5,11,16H,6-10H2,1-2H3.
What are the key properties of [3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol?
[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol has a molecular weight of 272.77 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol is sourced from PubChem (CID 112612739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).