2-bromo-3-[(3R)-3-(phenylmethoxymethyl)hex-5-enyl]pyridine

C19H22BrNO — CID 58946069

IUPAC2-bromo-3-[(3R)-3-(phenylmethoxymethyl)hex-5-enyl]pyridine
SMILESC=CC[C@@H](CCc1cccnc1Br)COCc1ccccc1
InChIInChI=1S/C19H22BrNO/c1-2-7-16(11-12-18-10-6-13-21-19(18)20)14-22-15-17-8-4-3-5-9-17/h2-6,8-10,13,16H,1,7,11-12,14-15H2/t16-/m0/s1
InChIKeyVLXFCJDVCLVRTE-INIZCTEOSA-N
MW360.30 g/mol
LogP5.19
Rot. Bonds9

About 2-bromo-3-[(3R)-3-(phenylmethoxymethyl)hex-5-enyl]pyridine

2-bromo-3-[(3R)-3-(phenylmethoxymethyl)hex-5-enyl]pyridine (PubChem CID 58946069) has the molecular formula C19H22BrNO and a molecular weight of 360.30 g/mol. Its IUPAC name is 2-bromo-3-[(3R)-3-(phenylmethoxymethyl)hex-5-enyl]pyridine.

Molecular Properties

Compound Name2-bromo-3-[(3R)-3-(phenylmethoxymethyl)hex-5-enyl]pyridine
PubChem CID58946069
Molecular FormulaC19H22BrNO
Molecular Weight360.30 g/mol
Exact Mass359.09
IUPAC Name2-bromo-3-[(3R)-3-(phenylmethoxymethyl)hex-5-enyl]pyridine
SMILESC=CC[C@@H](CCc1cccnc1Br)COCc1ccccc1
InChIInChI=1S/C19H22BrNO/c1-2-7-16(11-12-18-10-6-13-21-19(18)20)14-22-15-17-8-4-3-5-9-17/h2-6,8-10,13,16H,1,7,11-12,14-15H2/t16-/m0/s1
InChIKeyVLXFCJDVCLVRTE-INIZCTEOSA-N
XLogP5.19
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.30
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-5-(((4-phenylpiperidin-4-yl)methoxy)methyl)pyridine
CID 24800925
3-[4-(2-Benzhydryloxy-ethyl)-piperidin-1-ylmethyl]-pyridine
CID 10548223
3-{3-[4-(2-Benzhydryloxy-ethyl)-piperidin-1-yl]-propyl}-pyridine
CID 10740538
3-Bromo-5-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]pyridine
CID 71541371
3-[5-(Bromomethyl)oxolan-2-yl]pyridine
CID 11459143
2-(2-(Phenylmethoxy)ethyl)pyridine
CID 95767
Pyridine, 3-(((2'-fluoro(1,1'-biphenyl)-4-yl)methoxy)methyl)-, hydrochloride
CID 3066120
2-Benzyloxy-5-bromopyridine
CID 11108191
2-Benzyloxy-3-bromopyridine
CID 14712456
1-Benzyl-3-(8-methyl-3-oxa-bicyclo[3.3.1]non-7-en-2-yl)-pyridinium
CID 2832853
5-Bromo-2-((2-(2,4-difluorophenyl)oxiran-2-yl)difluoromethyl)pyridine
CID 10666332
(cis)-3-{3-[5-(4-Bromo-phenyl)-tetrahydro-furan-2-yloxy]-propyl}-pyridine
CID 44283767

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[(3R)-3-(phenylmethoxymethyl)hex-5-enyl]pyridine?
The IUPAC name of 2-bromo-3-[(3R)-3-(phenylmethoxymethyl)hex-5-enyl]pyridine (CID 58946069) is 2-bromo-3-[(3R)-3-(phenylmethoxymethyl)hex-5-enyl]pyridine.
What is the SMILES notation for 2-bromo-3-[(3R)-3-(phenylmethoxymethyl)hex-5-enyl]pyridine?
The canonical SMILES for 2-bromo-3-[(3R)-3-(phenylmethoxymethyl)hex-5-enyl]pyridine is C=CC[C@@H](CCc1cccnc1Br)COCc1ccccc1.
What is the InChIKey of 2-bromo-3-[(3R)-3-(phenylmethoxymethyl)hex-5-enyl]pyridine?
The InChIKey is VLXFCJDVCLVRTE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22BrNO/c1-2-7-16(11-12-18-10-6-13-21-19(18)20)14-22-15-17-8-4-3-5-9-17/h2-6,8-10,13,16H,1,7,11-12,14-15H2/t16-/m0/s1.
What are the key properties of 2-bromo-3-[(3R)-3-(phenylmethoxymethyl)hex-5-enyl]pyridine?
2-bromo-3-[(3R)-3-(phenylmethoxymethyl)hex-5-enyl]pyridine has a molecular weight of 360.30 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[(3R)-3-(phenylmethoxymethyl)hex-5-enyl]pyridine is sourced from PubChem (CID 58946069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).