(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one

C15H21ClN2O2 — CID 124611655

IUPAC(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CC[C@@H](CN)C1
InChIInChI=1S/C15H21ClN2O2/c1-10-7-13(16)3-4-14(10)20-11(2)15(19)18-6-5-12(8-17)9-18/h3-4,7,11-12H,5-6,8-9,17H2,1-2H3/t11-,12-/m0/s1
InChIKeyCLYKUIBIIOEOJN-RYUDHWBXSA-N
MW296.80 g/mol
LogP2.22
Rot. Bonds4

About (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one

(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one (PubChem CID 124611655) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
PubChem CID124611655
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CC[C@@H](CN)C1
InChIInChI=1S/C15H21ClN2O2/c1-10-7-13(16)3-4-14(10)20-11(2)15(19)18-6-5-12(8-17)9-18/h3-4,7,11-12H,5-6,8-9,17H2,1-2H3/t11-,12-/m0/s1
InChIKeyCLYKUIBIIOEOJN-RYUDHWBXSA-N
XLogP2.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 119485433
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 119487218
(2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one
CID 125134538
2-(4-chloro-2-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391831
1-(4-benzylpiperidin-1-yl)-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 4143277
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
CID 119486041
2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370957
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43390775
N-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55665919
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124611559
2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
CID 129003108
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55340400

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one?
The IUPAC name of (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one (CID 124611655) is (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one?
The canonical SMILES for (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one is Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CC[C@@H](CN)C1.
What is the InChIKey of (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one?
The InChIKey is CLYKUIBIIOEOJN-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-10-7-13(16)3-4-14(10)20-11(2)15(19)18-6-5-12(8-17)9-18/h3-4,7,11-12H,5-6,8-9,17H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one?
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one has a molecular weight of 296.80 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one is sourced from PubChem (CID 124611655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).