3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one

C14H19BrN2O — CID 116851410

IUPAC3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(Br)cc1C(N)CC(=O)N1CCCC1
InChIInChI=1S/C14H19BrN2O/c1-10-4-5-11(15)8-12(10)13(16)9-14(18)17-6-2-3-7-17/h4-5,8,13H,2-3,6-7,9,16H2,1H3
InChIKeyTYHCQIXKOSDTEG-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.77
Rot. Bonds3

About 3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one

3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 116851410) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID116851410
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(Br)cc1C(N)CC(=O)N1CCCC1
InChIInChI=1S/C14H19BrN2O/c1-10-4-5-11(15)8-12(10)13(16)9-14(18)17-6-2-3-7-17/h4-5,8,13H,2-3,6-7,9,16H2,1H3
InChIKeyTYHCQIXKOSDTEG-UHFFFAOYSA-N
XLogP2.77
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone
CID 116851346
4-amino-4-(5-bromo-2-methylphenyl)butan-2-one
CID 116940603
2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone
CID 43806024
1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone
CID 28572456
2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone
CID 166638846
3-amino-3-(2-chlorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 44890909
5-amino-5-(5-bromo-2-methylphenyl)pentan-2-one
CID 116940760
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
3-amino-3-(3-methylthiophen-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851424
(3S)-3-(5-bromo-2-hydroxyphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 1314551
(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 1314550
(1R)-1-(5-bromo-2-methylphenyl)propan-1-amine
CID 96840213

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 116851410) is 3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one is Cc1ccc(Br)cc1C(N)CC(=O)N1CCCC1.
What is the InChIKey of 3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is TYHCQIXKOSDTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-10-4-5-11(15)8-12(10)13(16)9-14(18)17-6-2-3-7-17/h4-5,8,13H,2-3,6-7,9,16H2,1H3.
What are the key properties of 3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one?
3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 311.22 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 116851410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).