(4-amino-3-bromophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone

C13H17BrN2O2 — CID 107219981

IUPAC(4-amino-3-bromophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
SMILESCCCC1(O)CN(C(=O)c2ccc(N)c(Br)c2)C1
InChIInChI=1S/C13H17BrN2O2/c1-2-5-13(18)7-16(8-13)12(17)9-3-4-11(15)10(14)6-9/h3-4,6,18H,2,5,7-8,15H2,1H3
InChIKeyYYSVDGMAUGISDS-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.02
Rot. Bonds3

About (4-amino-3-bromophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone

(4-amino-3-bromophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone (PubChem CID 107219981) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is (4-amino-3-bromophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-bromophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
PubChem CID107219981
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name(4-amino-3-bromophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
SMILESCCCC1(O)CN(C(=O)c2ccc(N)c(Br)c2)C1
InChIInChI=1S/C13H17BrN2O2/c1-2-5-13(18)7-16(8-13)12(17)9-3-4-11(15)10(14)6-9/h3-4,6,18H,2,5,7-8,15H2,1H3
InChIKeyYYSVDGMAUGISDS-UHFFFAOYSA-N
XLogP2.02
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-aminophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 107210754
(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone
CID 54850336
(4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181385
(4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220786
(4-amino-3-bromophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495489
(4-amino-3-bromophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114776793
(5-amino-2-fluorophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 107210704
(4-amino-3-bromophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835796
1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981601
(4-amino-1-methylpyrazol-5-yl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 107210694
(3-amino-1H-pyrazol-5-yl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 107210730
(3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355028

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-bromophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone?
The IUPAC name of (4-amino-3-bromophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone (CID 107219981) is (4-amino-3-bromophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone.
What is the SMILES notation for (4-amino-3-bromophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone?
The canonical SMILES for (4-amino-3-bromophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone is CCCC1(O)CN(C(=O)c2ccc(N)c(Br)c2)C1.
What is the InChIKey of (4-amino-3-bromophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone?
The InChIKey is YYSVDGMAUGISDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-2-5-13(18)7-16(8-13)12(17)9-3-4-11(15)10(14)6-9/h3-4,6,18H,2,5,7-8,15H2,1H3.
What are the key properties of (4-amino-3-bromophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone?
(4-amino-3-bromophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone has a molecular weight of 313.19 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-bromophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone is sourced from PubChem (CID 107219981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).