[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride

C21H24Cl2N2O2 — CID 120745890

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)C2COc3ccc(Cl)cc3C2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23ClN2O2.ClH/c22-18-6-7-20-15(9-18)8-16(13-26-20)21(25)24-11-17(10-23)19(12-24)14-4-2-1-3-5-14;/h1-7,9,16-17,19H,8,10-13,23H2;1H/t16?,17-,19+;/m1./s1
InChIKeyUAKKMTGUGMQLOU-JTQDFGQESA-N
MW407.34 g/mol
LogP3.51
Rot. Bonds3

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride (PubChem CID 120745890) has the molecular formula C21H24Cl2N2O2 and a molecular weight of 407.34 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
PubChem CID120745890
Molecular FormulaC21H24Cl2N2O2
Molecular Weight407.34 g/mol
Exact Mass406.12
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)C2COc3ccc(Cl)cc3C2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23ClN2O2.ClH/c22-18-6-7-20-15(9-18)8-16(13-26-20)21(25)24-11-17(10-23)19(12-24)14-4-2-1-3-5-14;/h1-7,9,16-17,19H,8,10-13,23H2;1H/t16?,17-,19+;/m1./s1
InChIKeyUAKKMTGUGMQLOU-JTQDFGQESA-N
XLogP3.51
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one;hydrochloride
CID 120744729
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone
CID 120657795
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 8967651
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride
CID 120742855
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-2-one;hydrochloride
CID 120745684
1-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-4-carboxamide
CID 36841750
[2-(aminomethyl)pyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone
CID 119631032
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(2-chlorophenyl)pyrrolidin-2-one;hydrochloride
CID 120745916
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone;hydrochloride
CID 120742248
2-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]acetamide
CID 94215472
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403
azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone
CID 8547957

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride (CID 120745890) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride is Cl.NC[C@@H]1CN(C(=O)C2COc3ccc(Cl)cc3C2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride?
The InChIKey is UAKKMTGUGMQLOU-JTQDFGQESA-N. The full InChI is InChI=1S/C21H23ClN2O2.ClH/c22-18-6-7-20-15(9-18)8-16(13-26-20)21(25)24-11-17(10-23)19(12-24)14-4-2-1-3-5-14;/h1-7,9,16-17,19H,8,10-13,23H2;1H/t16?,17-,19+;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride has a molecular weight of 407.34 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride is sourced from PubChem (CID 120745890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).