1-[(2R,3S,4R)-3-(5-bromo-2-pyridinyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]-N-methylmethanamine

C15H22BrN3 — CID 122599037

IUPAC1-[(2R,3S,4R)-3-(5-bromo-2-pyridinyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]-N-methylmethanamine
SMILESC=CCN1[C@H](CC)[C@H](c2ccc(Br)cn2)[C@@H]1CNC
InChIInChI=1S/C15H22BrN3/c1-4-8-19-13(5-2)15(14(19)10-17-3)12-7-6-11(16)9-18-12/h4,6-7,9,13-15,17H,1,5,8,10H2,2-3H3/t13-,14+,15+/m1/s1
InChIKeyZIHKCKSJXZTPRS-ILXRZTDVSA-N
MW324.27 g/mol
LogP2.80
Rot. Bonds6

About 1-[(2R,3S,4R)-3-(5-bromo-2-pyridinyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]-N-methylmethanamine

1-[(2R,3S,4R)-3-(5-bromo-2-pyridinyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]-N-methylmethanamine (PubChem CID 122599037) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is 1-[(2R,3S,4R)-3-(5-bromo-2-pyridinyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(2R,3S,4R)-3-(5-bromo-2-pyridinyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]-N-methylmethanamine
PubChem CID122599037
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC Name1-[(2R,3S,4R)-3-(5-bromo-2-pyridinyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]-N-methylmethanamine
SMILESC=CCN1[C@H](CC)[C@H](c2ccc(Br)cn2)[C@@H]1CNC
InChIInChI=1S/C15H22BrN3/c1-4-8-19-13(5-2)15(14(19)10-17-3)12-7-6-11(16)9-18-12/h4,6-7,9,13-15,17H,1,5,8,10H2,2-3H3/t13-,14+,15+/m1/s1
InChIKeyZIHKCKSJXZTPRS-ILXRZTDVSA-N
XLogP2.80
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R,3S,4R)-3-(4-bromophenyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]methyl]-N-methylprop-2-en-1-amine
CID 122599015
1-[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]-N-methylmethanamine
CID 91136720
1-(5-bromo-2-pyridinyl)pent-4-en-2-one
CID 116659555
5-bromo-2-(4-prop-2-enylpiperazin-1-yl)pyrimidine
CID 51086700
(1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 146266963
(4R)-4-[(R)-(5-bromo-2-pyridinyl)-hydroxymethyl]-3-prop-2-enyl-1,3-oxazolidin-2-one
CID 118072251
5-bromo-2-(1,3-dioxol-2-yl)pyridine
CID 141192691
5-bromo-N-ethyl-N-methylpyridin-2-amine;2,5-dibromopyridine;N-methylethanamine
CID 159087569
5-bromo-2-(5-bromo-2-pyridinyl)pyridine
CID 10903103
1-(5-bromo-2-pyridinyl)-N-methyloct-7-en-1-amine
CID 107009654
[(1S,2S)-2-(5-bromo-2-pyridinyl)cyclopropyl]methanol
CID 71086058
5-bromopyridin-2-amine;hydrochloride
CID 22615197

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R)-3-(5-bromo-2-pyridinyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[(2R,3S,4R)-3-(5-bromo-2-pyridinyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]-N-methylmethanamine (CID 122599037) is 1-[(2R,3S,4R)-3-(5-bromo-2-pyridinyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(2R,3S,4R)-3-(5-bromo-2-pyridinyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(2R,3S,4R)-3-(5-bromo-2-pyridinyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]-N-methylmethanamine is C=CCN1[C@H](CC)[C@H](c2ccc(Br)cn2)[C@@H]1CNC.
What is the InChIKey of 1-[(2R,3S,4R)-3-(5-bromo-2-pyridinyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]-N-methylmethanamine?
The InChIKey is ZIHKCKSJXZTPRS-ILXRZTDVSA-N. The full InChI is InChI=1S/C15H22BrN3/c1-4-8-19-13(5-2)15(14(19)10-17-3)12-7-6-11(16)9-18-12/h4,6-7,9,13-15,17H,1,5,8,10H2,2-3H3/t13-,14+,15+/m1/s1.
What are the key properties of 1-[(2R,3S,4R)-3-(5-bromo-2-pyridinyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]-N-methylmethanamine?
1-[(2R,3S,4R)-3-(5-bromo-2-pyridinyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]-N-methylmethanamine has a molecular weight of 324.27 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R)-3-(5-bromo-2-pyridinyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 122599037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).