1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride

C15H22BrClN2O2 — CID 119632862

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CCCOc1cccc(Br)c1
InChIInChI=1S/C15H21BrN2O2.ClH/c16-12-4-1-6-14(10-12)20-9-3-7-15(19)18-8-2-5-13(18)11-17;/h1,4,6,10,13H,2-3,5,7-9,11,17H2;1H
InChIKeyZXUHPZJFRKINPB-UHFFFAOYSA-N
MW377.71 g/mol
LogP2.98
Rot. Bonds6

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride (PubChem CID 119632862) has the molecular formula C15H22BrClN2O2 and a molecular weight of 377.71 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride
PubChem CID119632862
Molecular FormulaC15H22BrClN2O2
Molecular Weight377.71 g/mol
Exact Mass376.06
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CCCOc1cccc(Br)c1
InChIInChI=1S/C15H21BrN2O2.ClH/c16-12-4-1-6-14(10-12)20-9-3-7-15(19)18-8-2-5-13(18)11-17;/h1,4,6,10,13H,2-3,5,7-9,11,17H2;1H
InChIKeyZXUHPZJFRKINPB-UHFFFAOYSA-N
XLogP2.98
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.71
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62468269
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride
CID 119633619
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 119631922
[2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
CID 119634045
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-bromobenzamide
CID 119631869
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119466604
6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 119632573
4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 66262104
2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119634504
[2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
CID 119469178
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119634469

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride (CID 119632862) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride is Cl.NCC1CCCN1C(=O)CCCOc1cccc(Br)c1.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride?
The InChIKey is ZXUHPZJFRKINPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2.ClH/c16-12-4-1-6-14(10-12)20-9-3-7-15(19)18-8-2-5-13(18)11-17;/h1,4,6,10,13H,2-3,5,7-9,11,17H2;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride has a molecular weight of 377.71 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride is sourced from PubChem (CID 119632862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).