4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one

C15H17BrN2O2 — CID 103577096

IUPAC4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one
SMILESCC1CN(Cc2cc(=O)oc3cc(Br)ccc23)CC1N
InChIInChI=1S/C15H17BrN2O2/c1-9-6-18(8-13(9)17)7-10-4-15(19)20-14-5-11(16)2-3-12(10)14/h2-5,9,13H,6-8,17H2,1H3
InChIKeyZKHWWJWFAWWCAT-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.33
Rot. Bonds2

About 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one

4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one (PubChem CID 103577096) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one.

Molecular Properties

Compound Name4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one
PubChem CID103577096
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one
SMILESCC1CN(Cc2cc(=O)oc3cc(Br)ccc23)CC1N
InChIInChI=1S/C15H17BrN2O2/c1-9-6-18(8-13(9)17)7-10-4-15(19)20-14-5-11(16)2-3-12(10)14/h2-5,9,13H,6-8,17H2,1H3
InChIKeyZKHWWJWFAWWCAT-UHFFFAOYSA-N
XLogP2.33
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.33
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-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one
CID 62061488
7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one
CID 56569802
4-[(4,4-difluoro-3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one
CID 139020957
4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one
CID 66186453
7-bromo-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]chromen-2-one
CID 66214446
1-[(2-bromophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103575185
7-bromo-4-pentylchromen-2-one
CID 87859021
1-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methylpyrrolidin-3-amine
CID 103576720
1-[(7-bromo-2-oxochromen-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55856760
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine
CID 103576942
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-7-hydroxychromen-2-one
CID 102985143
7-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 174862975

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one?
The IUPAC name of 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one (CID 103577096) is 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one.
What is the SMILES notation for 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one?
The canonical SMILES for 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one is CC1CN(Cc2cc(=O)oc3cc(Br)ccc23)CC1N.
What is the InChIKey of 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one?
The InChIKey is ZKHWWJWFAWWCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-9-6-18(8-13(9)17)7-10-4-15(19)20-14-5-11(16)2-3-12(10)14/h2-5,9,13H,6-8,17H2,1H3.
What are the key properties of 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one?
4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one has a molecular weight of 337.22 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one is sourced from PubChem (CID 103577096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).