4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one

C15H17BrN2O2 — CID 62061488

IUPAC4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one
SMILESNCC1CCN(Cc2cc(=O)oc3cc(Br)ccc23)C1
InChIInChI=1S/C15H17BrN2O2/c16-12-1-2-13-11(5-15(19)20-14(13)6-12)9-18-4-3-10(7-17)8-18/h1-2,5-6,10H,3-4,7-9,17H2
InChIKeyLHAAKQCMPFTDNK-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.34
Rot. Bonds3

About 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one

4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one (PubChem CID 62061488) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one.

Molecular Properties

Compound Name4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one
PubChem CID62061488
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one
SMILESNCC1CCN(Cc2cc(=O)oc3cc(Br)ccc23)C1
InChIInChI=1S/C15H17BrN2O2/c16-12-1-2-13-11(5-15(19)20-14(13)6-12)9-18-4-3-10(7-17)8-18/h1-2,5-6,10H,3-4,7-9,17H2
InChIKeyLHAAKQCMPFTDNK-UHFFFAOYSA-N
XLogP2.34
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.34
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

7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one
CID 56569802
4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one
CID 103577096
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-7-hydroxychromen-2-one
CID 102985143
1-[(7-bromo-2-oxochromen-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55856760
4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111543735
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]methanamine
CID 43438739
6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 111543770
[1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119909746
4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one
CID 66219537
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-methoxychromen-2-one
CID 11940249
7-methyl-4-[[3-(methylamino)piperidin-1-yl]methyl]chromen-2-one
CID 62547237
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915607

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one?
The IUPAC name of 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one (CID 62061488) is 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one.
What is the SMILES notation for 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one?
The canonical SMILES for 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one is NCC1CCN(Cc2cc(=O)oc3cc(Br)ccc23)C1.
What is the InChIKey of 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one?
The InChIKey is LHAAKQCMPFTDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c16-12-1-2-13-11(5-15(19)20-14(13)6-12)9-18-4-3-10(7-17)8-18/h1-2,5-6,10H,3-4,7-9,17H2.
What are the key properties of 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one?
4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one has a molecular weight of 337.22 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one is sourced from PubChem (CID 62061488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).