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

C18H22BrClN2O3 — CID 119469178

IUPAC[2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)c1ccc(COc2cccc(Br)c2)o1
InChIInChI=1S/C18H21BrN2O3.ClH/c19-13-4-3-6-15(10-13)23-12-16-7-8-17(24-16)18(22)21-9-2-1-5-14(21)11-20;/h3-4,6-8,10,14H,1-2,5,9,11-12,20H2;1H
InChIKeyGCIQSLWUFYQLAF-UHFFFAOYSA-N
MW429.74 g/mol
LogP4.00
Rot. Bonds5

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

[2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride (PubChem CID 119469178) has the molecular formula C18H22BrClN2O3 and a molecular weight of 429.74 g/mol. Its IUPAC name is [2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
PubChem CID119469178
Molecular FormulaC18H22BrClN2O3
Molecular Weight429.74 g/mol
Exact Mass428.05
IUPAC Name[2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)c1ccc(COc2cccc(Br)c2)o1
InChIInChI=1S/C18H21BrN2O3.ClH/c19-13-4-3-6-15(10-13)23-12-16-7-8-17(24-16)18(22)21-9-2-1-5-14(21)11-20;/h3-4,6-8,10,14H,1-2,5,9,11-12,20H2;1H
InChIKeyGCIQSLWUFYQLAF-UHFFFAOYSA-N
XLogP4.00
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.74
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
CID 119634045
[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-[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
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride
CID 119632862
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
[2-(aminomethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone;hydrochloride
CID 119468513
[2-(aminomethyl)pyrrolidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 81483336
(4-benzylpiperazin-1-yl)-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 46488837

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride (CID 119469178) is [2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride is Cl.NCC1CCCCN1C(=O)c1ccc(COc2cccc(Br)c2)o1.
What is the InChIKey of [2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride?
The InChIKey is GCIQSLWUFYQLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3.ClH/c19-13-4-3-6-15(10-13)23-12-16-7-8-17(24-16)18(22)21-9-2-1-5-14(21)11-20;/h3-4,6-8,10,14H,1-2,5,9,11-12,20H2;1H.
What are the key properties of [2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride?
[2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride has a molecular weight of 429.74 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride is sourced from PubChem (CID 119469178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).