1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride

C14H20BrClN2O2 — CID 122148474

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
SMILESCc1ccc(OC(C)C(=O)N2CC[C@H](N)C2)c(Br)c1.Cl
InChIInChI=1S/C14H19BrN2O2.ClH/c1-9-3-4-13(12(15)7-9)19-10(2)14(18)17-6-5-11(16)8-17;/h3-4,7,10-11H,5-6,8,16H2,1-2H3;1H/t10?,11-;/m0./s1
InChIKeyNDQKMJRBVCHDOR-GQNCZFCYSA-N
MW363.68 g/mol
LogP2.51
Rot. Bonds3

About 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride

1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride (PubChem CID 122148474) has the molecular formula C14H20BrClN2O2 and a molecular weight of 363.68 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
PubChem CID122148474
Molecular FormulaC14H20BrClN2O2
Molecular Weight363.68 g/mol
Exact Mass362.04
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
SMILESCc1ccc(OC(C)C(=O)N2CC[C@H](N)C2)c(Br)c1.Cl
InChIInChI=1S/C14H19BrN2O2.ClH/c1-9-3-4-13(12(15)7-9)19-10(2)14(18)17-6-5-11(16)8-17;/h3-4,7,10-11H,5-6,8,16H2,1-2H3;1H/t10?,11-;/m0./s1
InChIKeyNDQKMJRBVCHDOR-GQNCZFCYSA-N
XLogP2.51
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.68
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 124588788
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride
CID 119412814
4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid
CID 119239305
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124611559
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 119662092
(2S)-1-(4-aminopiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 39416084
1-(4-aminopiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 119376206
(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
CID 124588806
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119934342
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride
CID 119518608
1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119482866
1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258730

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride (CID 122148474) is 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride is Cc1ccc(OC(C)C(=O)N2CC[C@H](N)C2)c(Br)c1.Cl.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride?
The InChIKey is NDQKMJRBVCHDOR-GQNCZFCYSA-N. The full InChI is InChI=1S/C14H19BrN2O2.ClH/c1-9-3-4-13(12(15)7-9)19-10(2)14(18)17-6-5-11(16)8-17;/h3-4,7,10-11H,5-6,8,16H2,1-2H3;1H/t10?,11-;/m0./s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride?
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride has a molecular weight of 363.68 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 122148474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).