4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one

C14H15BrN2O2 — CID 66186453

IUPAC4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one
SMILESCN(Cc1cc(=O)oc2cc(Br)ccc12)C1CNC1
InChIInChI=1S/C14H15BrN2O2/c1-17(11-6-16-7-11)8-9-4-14(18)19-13-5-10(15)2-3-12(9)13/h2-5,11,16H,6-8H2,1H3
InChIKeyGYGFXBVICHHBLW-UHFFFAOYSA-N
MW323.19 g/mol
LogP1.96
Rot. Bonds3

About 4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one

4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one (PubChem CID 66186453) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one.

Molecular Properties

Compound Name4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one
PubChem CID66186453
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one
SMILESCN(Cc1cc(=O)oc2cc(Br)ccc12)C1CNC1
InChIInChI=1S/C14H15BrN2O2/c1-17(11-6-16-7-11)8-9-4-14(18)19-13-5-10(15)2-3-12(9)13/h2-5,11,16H,6-8H2,1H3
InChIKeyGYGFXBVICHHBLW-UHFFFAOYSA-N
XLogP1.96
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[cyclobutyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 139011442
2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 62638707
4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one
CID 60686312
4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one
CID 79646049
7-bromo-4-pentylchromen-2-one
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7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one
CID 60692198
4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one
CID 103577096
7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one
CID 56569802
N-[(2-bromophenyl)methyl]-N-methylazetidin-3-amine
CID 62784251
4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one
CID 62061488
7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one
CID 66104458
4-[[cyclopentyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 16576387

Frequently Asked Questions

What is the IUPAC name of 4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one?
The IUPAC name of 4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one (CID 66186453) is 4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one.
What is the SMILES notation for 4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one?
The canonical SMILES for 4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one is CN(Cc1cc(=O)oc2cc(Br)ccc12)C1CNC1.
What is the InChIKey of 4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one?
The InChIKey is GYGFXBVICHHBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-17(11-6-16-7-11)8-9-4-14(18)19-13-5-10(15)2-3-12(9)13/h2-5,11,16H,6-8H2,1H3.
What are the key properties of 4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one?
4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one has a molecular weight of 323.19 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one is sourced from PubChem (CID 66186453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).