3-(chloromethyl)-2-(3,3-dimethylbutoxy)pyridine

C12H18ClNO — CID 66224234

IUPAC3-(chloromethyl)-2-(3,3-dimethylbutoxy)pyridine
SMILESCC(C)(C)CCOc1ncccc1CCl
InChIInChI=1S/C12H18ClNO/c1-12(2,3)6-8-15-11-10(9-13)5-4-7-14-11/h4-5,7H,6,8-9H2,1-3H3
InChIKeyPRBGTTBOFJTUFV-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.64
Rot. Bonds4

About 3-(chloromethyl)-2-(3,3-dimethylbutoxy)pyridine

3-(chloromethyl)-2-(3,3-dimethylbutoxy)pyridine (PubChem CID 66224234) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(3,3-dimethylbutoxy)pyridine.

Molecular Properties

Compound Name3-(chloromethyl)-2-(3,3-dimethylbutoxy)pyridine
PubChem CID66224234
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name3-(chloromethyl)-2-(3,3-dimethylbutoxy)pyridine
SMILESCC(C)(C)CCOc1ncccc1CCl
InChIInChI=1S/C12H18ClNO/c1-12(2,3)6-8-15-11-10(9-13)5-4-7-14-11/h4-5,7H,6,8-9H2,1-3H3
InChIKeyPRBGTTBOFJTUFV-UHFFFAOYSA-N
XLogP3.64
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-2-(3,3-dimethylbutoxy)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-(3,3-dimethylbutoxy)-3-pyridinyl]methyl]ethanamine
CID 66226371
3-(chloromethyl)-2-[(2-methylpropan-2-yl)oxy]pyridine
CID 61268222
3-(chloromethyl)-2-(2-propan-2-yloxyethoxy)pyridine
CID 61268037
1-[[3-(chloromethyl)-2-pyridinyl]oxy]-N,N,2-trimethylpropan-2-amine
CID 79679766
3-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]pyridine
CID 106448463
2-(3,3-dimethylbutoxy)pyridine-3-carbonitrile
CID 66231573
1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene
CID 112613586
N-[[2-(2-ethoxyethoxy)-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 62291566
3-(chloromethyl)-2-(2-piperidin-1-ylethoxy)pyridine
CID 61267879
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 62289999
N-[[2-(3-methoxypropoxy)-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 62288771
2-methyl-N-[[2-(3-methylbutoxy)-3-pyridinyl]methyl]propan-2-amine
CID 62290152

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-(3,3-dimethylbutoxy)pyridine?
The IUPAC name of 3-(chloromethyl)-2-(3,3-dimethylbutoxy)pyridine (CID 66224234) is 3-(chloromethyl)-2-(3,3-dimethylbutoxy)pyridine.
What is the SMILES notation for 3-(chloromethyl)-2-(3,3-dimethylbutoxy)pyridine?
The canonical SMILES for 3-(chloromethyl)-2-(3,3-dimethylbutoxy)pyridine is CC(C)(C)CCOc1ncccc1CCl.
What is the InChIKey of 3-(chloromethyl)-2-(3,3-dimethylbutoxy)pyridine?
The InChIKey is PRBGTTBOFJTUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-12(2,3)6-8-15-11-10(9-13)5-4-7-14-11/h4-5,7H,6,8-9H2,1-3H3.
What are the key properties of 3-(chloromethyl)-2-(3,3-dimethylbutoxy)pyridine?
3-(chloromethyl)-2-(3,3-dimethylbutoxy)pyridine has a molecular weight of 227.73 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-(3,3-dimethylbutoxy)pyridine is sourced from PubChem (CID 66224234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).