4-[(3-bromo-2,2-dimethylpyrrolidin-1-yl)methyl]pyridine

C12H17BrN2 — CID 130735019

IUPAC4-[(3-bromo-2,2-dimethylpyrrolidin-1-yl)methyl]pyridine
SMILESCC1(C)C(Br)CCN1Cc1ccncc1
InChIInChI=1S/C12H17BrN2/c1-12(2)11(13)5-8-15(12)9-10-3-6-14-7-4-10/h3-4,6-7,11H,5,8-9H2,1-2H3
InChIKeyJPXAPKSZUDKFOG-UHFFFAOYSA-N
MW269.19 g/mol
LogP2.83
Rot. Bonds2

About 4-[(3-bromo-2,2-dimethylpyrrolidin-1-yl)methyl]pyridine

4-[(3-bromo-2,2-dimethylpyrrolidin-1-yl)methyl]pyridine (PubChem CID 130735019) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is 4-[(3-bromo-2,2-dimethylpyrrolidin-1-yl)methyl]pyridine.

Molecular Properties

Compound Name4-[(3-bromo-2,2-dimethylpyrrolidin-1-yl)methyl]pyridine
PubChem CID130735019
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name4-[(3-bromo-2,2-dimethylpyrrolidin-1-yl)methyl]pyridine
SMILESCC1(C)C(Br)CCN1Cc1ccncc1
InChIInChI=1S/C12H17BrN2/c1-12(2)11(13)5-8-15(12)9-10-3-6-14-7-4-10/h3-4,6-7,11H,5,8-9H2,1-2H3
InChIKeyJPXAPKSZUDKFOG-UHFFFAOYSA-N
XLogP2.83
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 52.83
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

[2,2-dimethyl-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanamine
CID 117020606
3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine
CID 130831781
4,4-dimethyl-5-(pyridin-4-ylmethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66243738
5-tert-butyl-2,2-dimethyl-1-(pyridin-4-ylmethyl)piperazine
CID 64843004
2,2-dimethyl-5-propan-2-yl-1-(pyridin-4-ylmethyl)piperazine
CID 64839060
2-(1-benzyl-2,2-dimethylpyrrolidin-3-yl)acetic acid
CID 83851242
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
3,7-dimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane
CID 64870371
5-cyclopropyl-2-ethyl-2,5-dimethyl-1-(pyridin-4-ylmethyl)piperazine
CID 64878482
5-butan-2-yl-2,2-dimethyl-1-(pyridin-4-ylmethyl)piperazine
CID 64848063
3-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 103729349
(1R,5S)-2-benzyl-1-methyl-2-azabicyclo[3.1.0]hexane
CID 101450566

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2,2-dimethylpyrrolidin-1-yl)methyl]pyridine?
The IUPAC name of 4-[(3-bromo-2,2-dimethylpyrrolidin-1-yl)methyl]pyridine (CID 130735019) is 4-[(3-bromo-2,2-dimethylpyrrolidin-1-yl)methyl]pyridine.
What is the SMILES notation for 4-[(3-bromo-2,2-dimethylpyrrolidin-1-yl)methyl]pyridine?
The canonical SMILES for 4-[(3-bromo-2,2-dimethylpyrrolidin-1-yl)methyl]pyridine is CC1(C)C(Br)CCN1Cc1ccncc1.
What is the InChIKey of 4-[(3-bromo-2,2-dimethylpyrrolidin-1-yl)methyl]pyridine?
The InChIKey is JPXAPKSZUDKFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2/c1-12(2)11(13)5-8-15(12)9-10-3-6-14-7-4-10/h3-4,6-7,11H,5,8-9H2,1-2H3.
What are the key properties of 4-[(3-bromo-2,2-dimethylpyrrolidin-1-yl)methyl]pyridine?
4-[(3-bromo-2,2-dimethylpyrrolidin-1-yl)methyl]pyridine has a molecular weight of 269.19 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2,2-dimethylpyrrolidin-1-yl)methyl]pyridine is sourced from PubChem (CID 130735019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).