[2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride

C17H20BrClN2O3 — CID 119634045

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)c1ccc(COc2cccc(Br)c2)o1
InChIInChI=1S/C17H19BrN2O3.ClH/c18-12-3-1-5-14(9-12)22-11-15-6-7-16(23-15)17(21)20-8-2-4-13(20)10-19;/h1,3,5-7,9,13H,2,4,8,10-11,19H2;1H
InChIKeyDJNOCZATZYAUBF-UHFFFAOYSA-N
MW415.72 g/mol
LogP3.61
Rot. Bonds5

About [2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride (PubChem CID 119634045) has the molecular formula C17H20BrClN2O3 and a molecular weight of 415.72 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
PubChem CID119634045
Molecular FormulaC17H20BrClN2O3
Molecular Weight415.72 g/mol
Exact Mass414.03
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)c1ccc(COc2cccc(Br)c2)o1
InChIInChI=1S/C17H19BrN2O3.ClH/c18-12-3-1-5-14(9-12)22-11-15-6-7-16(23-15)17(21)20-8-2-4-13(20)10-19;/h1,3,5-7,9,13H,2,4,8,10-11,19H2;1H
InChIKeyDJNOCZATZYAUBF-UHFFFAOYSA-N
XLogP3.61
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.72
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
CID 119469178
[2-(aminomethyl)piperidin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone;hydrochloride
CID 119466555
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-[(4-fluorophenoxy)methyl]furan-2-yl]methanone
CID 124700763
[2-(aminomethyl)pyrrolidin-1-yl]-[5-[(4-fluorophenoxy)methyl]furan-2-yl]methanone
CID 122148050
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride
CID 119632862
[1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55773113
[5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563369
[2-(aminomethyl)pyrrolidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 81483336
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride
CID 119633619
N-(2-amino-1-cyclopropylethyl)-5-[(3-bromophenoxy)methyl]furan-2-carboxamide;hydrochloride
CID 119616986
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 120658923
1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356795

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride (CID 119634045) is [2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride is Cl.NCC1CCCN1C(=O)c1ccc(COc2cccc(Br)c2)o1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride?
The InChIKey is DJNOCZATZYAUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3.ClH/c18-12-3-1-5-14(9-12)22-11-15-6-7-16(23-15)17(21)20-8-2-4-13(20)10-19;/h1,3,5-7,9,13H,2,4,8,10-11,19H2;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride has a molecular weight of 415.72 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride is sourced from PubChem (CID 119634045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).