2-bromo-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine

C14H21BrN2O — CID 59536618

IUPAC2-bromo-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine
SMILESCC(C)CC(Oc1ccc(Br)nc1)[C@H]1CCNC1
InChIInChI=1S/C14H21BrN2O/c1-10(2)7-13(11-5-6-16-8-11)18-12-3-4-14(15)17-9-12/h3-4,9-11,13,16H,5-8H2,1-2H3/t11-,13?/m0/s1
InChIKeyNMNZXUHPYHIPMD-AMGKYWFPSA-N
MW313.24 g/mol
LogP3.25
Rot. Bonds5

About 2-bromo-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine

2-bromo-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine (PubChem CID 59536618) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-bromo-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine.

Molecular Properties

Compound Name2-bromo-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine
PubChem CID59536618
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name2-bromo-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine
SMILESCC(C)CC(Oc1ccc(Br)nc1)[C@H]1CCNC1
InChIInChI=1S/C14H21BrN2O/c1-10(2)7-13(11-5-6-16-8-11)18-12-3-4-14(15)17-9-12/h3-4,9-11,13,16H,5-8H2,1-2H3/t11-,13?/m0/s1
InChIKeyNMNZXUHPYHIPMD-AMGKYWFPSA-N
XLogP3.25
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(1S)-1-(3,5-dichlorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892236
(3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892178
3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine
CID 66871319
5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine
CID 66975215
3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine
CID 77163909
3-[1-(4-methylphenoxy)propyl]pyrrolidine
CID 173284733
(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892688
(3S)-3-[(1S)-1-(3-chloro-2,6-difluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66848802
N-cyclopropyl-6-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridin-2-amine
CID 59536622
2-bromo-5-(piperidin-4-ylmethoxy)pyridine;hydrochloride
CID 118109642
1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone
CID 66892309
2-methyl-5-[(R)-phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine
CID 66752347

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine?
The IUPAC name of 2-bromo-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine (CID 59536618) is 2-bromo-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine.
What is the SMILES notation for 2-bromo-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine?
The canonical SMILES for 2-bromo-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine is CC(C)CC(Oc1ccc(Br)nc1)[C@H]1CCNC1.
What is the InChIKey of 2-bromo-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine?
The InChIKey is NMNZXUHPYHIPMD-AMGKYWFPSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-10(2)7-13(11-5-6-16-8-11)18-12-3-4-14(15)17-9-12/h3-4,9-11,13,16H,5-8H2,1-2H3/t11-,13?/m0/s1.
What are the key properties of 2-bromo-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine?
2-bromo-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine has a molecular weight of 313.24 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine is sourced from PubChem (CID 59536618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).