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

C15H22Cl2N2O2 — CID 119486041

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
SMILESCc1cc(OC(C)C(=O)N2CCC(CN)C2)ccc1Cl.Cl
InChIInChI=1S/C15H21ClN2O2.ClH/c1-10-7-13(3-4-14(10)16)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;1H
InChIKeyIOBLUGFPGSNOBU-UHFFFAOYSA-N
MW333.26 g/mol
LogP2.64
Rot. Bonds4

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

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride (PubChem CID 119486041) has the molecular formula C15H22Cl2N2O2 and a molecular weight of 333.26 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
PubChem CID119486041
Molecular FormulaC15H22Cl2N2O2
Molecular Weight333.26 g/mol
Exact Mass332.11
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
SMILESCc1cc(OC(C)C(=O)N2CCC(CN)C2)ccc1Cl.Cl
InChIInChI=1S/C15H21ClN2O2.ClH/c1-10-7-13(3-4-14(10)16)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;1H
InChIKeyIOBLUGFPGSNOBU-UHFFFAOYSA-N
XLogP2.64
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 124611655
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 119485433
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
CID 119484203
2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 111434137
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one
CID 119633499
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119464933
(2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one
CID 125134538
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 124611382
(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
CID 124588806
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701263
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 119487218
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119934342

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride (CID 119486041) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride is Cc1cc(OC(C)C(=O)N2CCC(CN)C2)ccc1Cl.Cl.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride?
The InChIKey is IOBLUGFPGSNOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2.ClH/c1-10-7-13(3-4-14(10)16)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;1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride has a molecular weight of 333.26 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119486041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).