(4-bromo-2-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone

C14H18BrNO3 — CID 115369585

IUPAC(4-bromo-2-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
SMILESCCCC1(O)CN(C(=O)c2ccc(Br)cc2OC)C1
InChIInChI=1S/C14H18BrNO3/c1-3-6-14(18)8-16(9-14)13(17)11-5-4-10(15)7-12(11)19-2/h4-5,7,18H,3,6,8-9H2,1-2H3
InChIKeySDMSTZVZGZGKHO-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.44
Rot. Bonds4

About (4-bromo-2-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone

(4-bromo-2-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone (PubChem CID 115369585) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (4-bromo-2-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
PubChem CID115369585
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(4-bromo-2-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
SMILESCCCC1(O)CN(C(=O)c2ccc(Br)cc2OC)C1
InChIInChI=1S/C14H18BrNO3/c1-3-6-14(18)8-16(9-14)13(17)11-5-4-10(15)7-12(11)19-2/h4-5,7,18H,3,6,8-9H2,1-2H3
InChIKeySDMSTZVZGZGKHO-UHFFFAOYSA-N
XLogP2.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluoro-4-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 102883842
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
1-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 78988680
(2,4-dibromophenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 114018454
(4-bromo-2-methoxyphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 81344910
1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid
CID 115368654
2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid
CID 115368600
(2-aminophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 107210754
(4-bromo-2-methoxyphenyl)-(2-ethylmorpholin-4-yl)methanone
CID 78988641
(4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81478388
[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone
CID 119663049
3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid
CID 124684718

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone?
The IUPAC name of (4-bromo-2-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone (CID 115369585) is (4-bromo-2-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone.
What is the SMILES notation for (4-bromo-2-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone?
The canonical SMILES for (4-bromo-2-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone is CCCC1(O)CN(C(=O)c2ccc(Br)cc2OC)C1.
What is the InChIKey of (4-bromo-2-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone?
The InChIKey is SDMSTZVZGZGKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-3-6-14(18)8-16(9-14)13(17)11-5-4-10(15)7-12(11)19-2/h4-5,7,18H,3,6,8-9H2,1-2H3.
What are the key properties of (4-bromo-2-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone?
(4-bromo-2-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone has a molecular weight of 328.21 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone is sourced from PubChem (CID 115369585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).