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

C14H20BrClN2O2 — CID 119633619

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride
SMILESCC(Oc1cccc(Br)c1)C(=O)N1CCCC1CN.Cl
InChIInChI=1S/C14H19BrN2O2.ClH/c1-10(19-13-6-2-4-11(15)8-13)14(18)17-7-3-5-12(17)9-16;/h2,4,6,8,10,12H,3,5,7,9,16H2,1H3;1H
InChIKeyPPCGVVGFMAOSPE-UHFFFAOYSA-N
MW363.68 g/mol
LogP2.59
Rot. Bonds4

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

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride (PubChem CID 119633619) has the molecular formula C14H20BrClN2O2 and a molecular weight of 363.68 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride
PubChem CID119633619
Molecular FormulaC14H20BrClN2O2
Molecular Weight363.68 g/mol
Exact Mass362.04
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride
SMILESCC(Oc1cccc(Br)c1)C(=O)N1CCCC1CN.Cl
InChIInChI=1S/C14H19BrN2O2.ClH/c1-10(19-13-6-2-4-11(15)8-13)14(18)17-7-3-5-12(17)9-16;/h2,4,6,8,10,12H,3,5,7,9,16H2,1H3;1H
InChIKeyPPCGVVGFMAOSPE-UHFFFAOYSA-N
XLogP2.59
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.68
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 119631520
2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119631303
1-[2-(aminomethyl)piperidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 119466741
2-(3-acetylphenoxy)-1-[2-(aminomethyl)piperidin-1-yl]propan-1-one
CID 119466539
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-phenylphenoxy)propan-1-one
CID 119634509
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride
CID 119632862
1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 119176168
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one
CID 119633499
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66262567
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride
CID 119633686
2-(3-chlorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79030575
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 119466790

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride (CID 119633619) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride is CC(Oc1cccc(Br)c1)C(=O)N1CCCC1CN.Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride?
The InChIKey is PPCGVVGFMAOSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2.ClH/c1-10(19-13-6-2-4-11(15)8-13)14(18)17-7-3-5-12(17)9-16;/h2,4,6,8,10,12H,3,5,7,9,16H2,1H3;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride has a molecular weight of 363.68 g/mol, XLogP of 2.59, 4 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]-2-(3-bromophenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119633619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).