1-(chloromethyl)-3-(3-methylbutoxy)benzene

C12H17ClO — CID 28530201

IUPAC1-(chloromethyl)-3-(3-methylbutoxy)benzene
SMILESCC(C)CCOc1cccc(CCl)c1
InChIInChI=1S/C12H17ClO/c1-10(2)6-7-14-12-5-3-4-11(8-12)9-13/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyCZXUEALMSJUPJM-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.85
Rot. Bonds5

About 1-(chloromethyl)-3-(3-methylbutoxy)benzene

1-(chloromethyl)-3-(3-methylbutoxy)benzene (PubChem CID 28530201) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is 1-(chloromethyl)-3-(3-methylbutoxy)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-(3-methylbutoxy)benzene
PubChem CID28530201
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name1-(chloromethyl)-3-(3-methylbutoxy)benzene
SMILESCC(C)CCOc1cccc(CCl)c1
InChIInChI=1S/C12H17ClO/c1-10(2)6-7-14-12-5-3-4-11(8-12)9-13/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyCZXUEALMSJUPJM-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.85
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-(3-methylbutoxy)-3-(3-methylbutyl)benzene
CID 142307265
1-ethyl-3-(3-methylbutoxy)benzene
CID 64763822
ethane;1-(3-methylbutoxy)-3-(3-methylbutyl)benzene
CID 142307264
N,N-dimethyl-1-[3-(3-methylbutoxy)phenyl]methanamine
CID 142090571
N-[[3-(3-methylbutoxy)phenyl]methyl]-1-phenylmethanamine
CID 54797306
2-[3-(3-methylbutoxy)phenoxy]ethanamine
CID 25256004
ethane;1-(3-methylbutoxy)-3-propoxybenzene
CID 170603501
1-bromo-3-[2-[3-(chloromethyl)phenoxy]ethoxy]benzene
CID 55224568
1-(4-fluorophenyl)-N-[[3-(3-methylbutoxy)phenyl]methyl]methanamine
CID 54803819
(1S)-1-[3-(3-methylbutoxy)phenyl]ethanamine
CID 30071838
1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene
CID 103410378
4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline
CID 54796497

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-(3-methylbutoxy)benzene?
The IUPAC name of 1-(chloromethyl)-3-(3-methylbutoxy)benzene (CID 28530201) is 1-(chloromethyl)-3-(3-methylbutoxy)benzene.
What is the SMILES notation for 1-(chloromethyl)-3-(3-methylbutoxy)benzene?
The canonical SMILES for 1-(chloromethyl)-3-(3-methylbutoxy)benzene is CC(C)CCOc1cccc(CCl)c1.
What is the InChIKey of 1-(chloromethyl)-3-(3-methylbutoxy)benzene?
The InChIKey is CZXUEALMSJUPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO/c1-10(2)6-7-14-12-5-3-4-11(8-12)9-13/h3-5,8,10H,6-7,9H2,1-2H3.
What are the key properties of 1-(chloromethyl)-3-(3-methylbutoxy)benzene?
1-(chloromethyl)-3-(3-methylbutoxy)benzene has a molecular weight of 212.72 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-(3-methylbutoxy)benzene is sourced from PubChem (CID 28530201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).