1-butan-2-yl-4-[[2-(chloromethyl)phenyl]methoxy]benzene

C18H21ClO — CID 139652394

IUPAC1-butan-2-yl-4-[[2-(chloromethyl)phenyl]methoxy]benzene
SMILESCCC(C)c1ccc(OCc2ccccc2CCl)cc1
InChIInChI=1S/C18H21ClO/c1-3-14(2)15-8-10-18(11-9-15)20-13-17-7-5-4-6-16(17)12-19/h4-11,14H,3,12-13H2,1-2H3
InChIKeyPIFFCIIEXWAFLK-UHFFFAOYSA-N
MW288.82 g/mol
LogP5.52
Rot. Bonds6

About 1-butan-2-yl-4-[[2-(chloromethyl)phenyl]methoxy]benzene

1-butan-2-yl-4-[[2-(chloromethyl)phenyl]methoxy]benzene (PubChem CID 139652394) has the molecular formula C18H21ClO and a molecular weight of 288.82 g/mol. Its IUPAC name is 1-butan-2-yl-4-[[2-(chloromethyl)phenyl]methoxy]benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-[[2-(chloromethyl)phenyl]methoxy]benzene
PubChem CID139652394
Molecular FormulaC18H21ClO
Molecular Weight288.82 g/mol
Exact Mass288.13
IUPAC Name1-butan-2-yl-4-[[2-(chloromethyl)phenyl]methoxy]benzene
SMILESCCC(C)c1ccc(OCc2ccccc2CCl)cc1
InChIInChI=1S/C18H21ClO/c1-3-14(2)15-8-10-18(11-9-15)20-13-17-7-5-4-6-16(17)12-19/h4-11,14H,3,12-13H2,1-2H3
InChIKeyPIFFCIIEXWAFLK-UHFFFAOYSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.82
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
1-butan-2-yl-4-[(4-ethylphenyl)methoxy]benzene
CID 107669037
N-[4-[(2R)-butan-2-yl]phenyl]-4-[(2-chlorophenyl)methoxy]benzamide
CID 8814272
1-butan-2-yl-4-[(3-chlorophenyl)methoxy]benzene
CID 103599968
[2-[(4-butan-2-ylphenoxy)methyl]-5-fluorophenyl]methanamine
CID 107664056
1-butan-2-yl-4-(1-phenylethoxy)benzene
CID 58079027
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
1-butan-2-yl-4-(2-phenylethoxy)benzene
CID 90246528
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene
CID 158085246
4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene
CID 107667675
1-[4-[(2-chlorophenyl)methoxy]phenyl]ethanamine
CID 43189009
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[[2-(chloromethyl)phenyl]methoxy]benzene?
The IUPAC name of 1-butan-2-yl-4-[[2-(chloromethyl)phenyl]methoxy]benzene (CID 139652394) is 1-butan-2-yl-4-[[2-(chloromethyl)phenyl]methoxy]benzene.
What is the SMILES notation for 1-butan-2-yl-4-[[2-(chloromethyl)phenyl]methoxy]benzene?
The canonical SMILES for 1-butan-2-yl-4-[[2-(chloromethyl)phenyl]methoxy]benzene is CCC(C)c1ccc(OCc2ccccc2CCl)cc1.
What is the InChIKey of 1-butan-2-yl-4-[[2-(chloromethyl)phenyl]methoxy]benzene?
The InChIKey is PIFFCIIEXWAFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO/c1-3-14(2)15-8-10-18(11-9-15)20-13-17-7-5-4-6-16(17)12-19/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-[[2-(chloromethyl)phenyl]methoxy]benzene?
1-butan-2-yl-4-[[2-(chloromethyl)phenyl]methoxy]benzene has a molecular weight of 288.82 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[[2-(chloromethyl)phenyl]methoxy]benzene is sourced from PubChem (CID 139652394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).