1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one

C14H19BrN2OS — CID 119634507

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one
SMILESCC(Sc1ccc(Br)cc1)C(=O)N1CCCC1CN
InChIInChI=1S/C14H19BrN2OS/c1-10(19-13-6-4-11(15)5-7-13)14(18)17-8-2-3-12(17)9-16/h4-7,10,12H,2-3,8-9,16H2,1H3
InChIKeyQPMYJSXZAOHFAH-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.88
Rot. Bonds4

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one (PubChem CID 119634507) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one
PubChem CID119634507
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one
SMILESCC(Sc1ccc(Br)cc1)C(=O)N1CCCC1CN
InChIInChI=1S/C14H19BrN2OS/c1-10(19-13-6-4-11(15)5-7-13)14(18)17-8-2-3-12(17)9-16/h4-7,10,12H,2-3,8-9,16H2,1H3
InChIKeyQPMYJSXZAOHFAH-UHFFFAOYSA-N
XLogP2.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 119631438
N-[4-[1-[2-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 119468177
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 119631035
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119633007
2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62469335
[2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119634437
2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119648697
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 58333551
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 28706895
1-[2-(aminomethyl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 119466300
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride
CID 119633619

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one (CID 119634507) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one is CC(Sc1ccc(Br)cc1)C(=O)N1CCCC1CN.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one?
The InChIKey is QPMYJSXZAOHFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-10(19-13-6-4-11(15)5-7-13)14(18)17-8-2-3-12(17)9-16/h4-7,10,12H,2-3,8-9,16H2,1H3.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one has a molecular weight of 343.29 g/mol, XLogP of 2.88, 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-(4-bromophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 119634507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).