1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine

C13H26BrNO — CID 65000316

IUPAC1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine
SMILESCCCOC1CCCN(CC(C)(C)CBr)C1
InChIInChI=1S/C13H26BrNO/c1-4-8-16-12-6-5-7-15(9-12)11-13(2,3)10-14/h12H,4-11H2,1-3H3
InChIKeyCBGRUIYUSDPROC-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.30
Rot. Bonds6

About 1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine

1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine (PubChem CID 65000316) has the molecular formula C13H26BrNO and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine
PubChem CID65000316
Molecular FormulaC13H26BrNO
Molecular Weight292.26 g/mol
Exact Mass291.12
IUPAC Name1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine
SMILESCCCOC1CCCN(CC(C)(C)CBr)C1
InChIInChI=1S/C13H26BrNO/c1-4-8-16-12-6-5-7-15(9-12)11-13(2,3)10-14/h12H,4-11H2,1-3H3
InChIKeyCBGRUIYUSDPROC-UHFFFAOYSA-N
XLogP3.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(3-propoxypiperidin-1-yl)butan-2-ol
CID 114495488
N-[2-methyl-2-[(3-propoxypiperidin-1-yl)methyl]butyl]cyclopropanamine
CID 62272802
2-phenyl-1-(3-propoxypiperidin-1-yl)propan-2-ol
CID 62375325
1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine
CID 65003831
N,4,4-trimethyl-1-(3-propoxypiperidin-1-yl)pentan-3-amine
CID 55098092
1-(3-bromo-2,2-dimethylpropyl)-4-propylazepane
CID 64997751
4-[(3-propoxypiperidin-1-yl)methyl]cyclohexan-1-amine
CID 54990160
N-ethyl-4,4-dimethyl-1-(3-propoxypiperidin-1-yl)pentan-3-amine
CID 62624096
2-methyl-2-(methylamino)-4-(3-propoxypiperidin-1-yl)butan-1-ol
CID 64827408
1-[(3-propoxypiperidin-1-yl)methyl]cyclopentan-1-ol
CID 65213272
1-amino-2-phenyl-3-(3-propoxypiperidin-1-yl)propan-2-ol
CID 64819801
1-(bromomethylsulfonyl)-3-propoxypiperidine
CID 83086360

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine?
The IUPAC name of 1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine (CID 65000316) is 1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine?
The canonical SMILES for 1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine is CCCOC1CCCN(CC(C)(C)CBr)C1.
What is the InChIKey of 1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine?
The InChIKey is CBGRUIYUSDPROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BrNO/c1-4-8-16-12-6-5-7-15(9-12)11-13(2,3)10-14/h12H,4-11H2,1-3H3.
What are the key properties of 1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine?
1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine has a molecular weight of 292.26 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine is sourced from PubChem (CID 65000316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).