1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride

C20H23Cl3N2O2 — CID 120742042

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)CCOc2ccc(Cl)cc2Cl)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22Cl2N2O2.ClH/c21-16-6-7-19(18(22)10-16)26-9-8-20(25)24-12-15(11-23)17(13-24)14-4-2-1-3-5-14;/h1-7,10,15,17H,8-9,11-13,23H2;1H/t15-,17+;/m1./s1
InChIKeyGAMCUVBWIJTGJK-KALLACGZSA-N
MW429.78 g/mol
LogP4.39
Rot. Bonds6

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride (PubChem CID 120742042) has the molecular formula C20H23Cl3N2O2 and a molecular weight of 429.78 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
PubChem CID120742042
Molecular FormulaC20H23Cl3N2O2
Molecular Weight429.78 g/mol
Exact Mass428.08
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)CCOc2ccc(Cl)cc2Cl)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22Cl2N2O2.ClH/c21-16-6-7-19(18(22)10-16)26-9-8-20(25)24-12-15(11-23)17(13-24)14-4-2-1-3-5-14;/h1-7,10,15,17H,8-9,11-13,23H2;1H/t15-,17+;/m1./s1
InChIKeyGAMCUVBWIJTGJK-KALLACGZSA-N
XLogP4.39
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.78
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 120744915
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 120743242
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3-dimethylphenoxy)propan-1-one
CID 120744734
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 120743235
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone
CID 120744738
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 120742673
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride
CID 120742082
3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide
CID 120745161
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone;hydrochloride
CID 120743237
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dichlorophenyl)butan-1-one
CID 120743042
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 120744867

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride (CID 120742042) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride is Cl.NC[C@@H]1CN(C(=O)CCOc2ccc(Cl)cc2Cl)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride?
The InChIKey is GAMCUVBWIJTGJK-KALLACGZSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2.ClH/c21-16-6-7-19(18(22)10-16)26-9-8-20(25)24-12-15(11-23)17(13-24)14-4-2-1-3-5-14;/h1-7,10,15,17H,8-9,11-13,23H2;1H/t15-,17+;/m1./s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride has a molecular weight of 429.78 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 120742042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).