1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone

C13H16Cl2N2O — CID 95365649

IUPAC1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESNC[C@H]1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C13H16Cl2N2O/c14-11-2-1-9(5-12(11)15)6-13(18)17-4-3-10(7-16)8-17/h1-2,5,10H,3-4,6-8,16H2/t10-/m1/s1
InChIKeyROZUHYILDUHVGF-SNVBAGLBSA-N
MW287.19 g/mol
LogP2.34
Rot. Bonds3

About 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone

1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone (PubChem CID 95365649) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
PubChem CID95365649
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESNC[C@H]1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C13H16Cl2N2O/c14-11-2-1-9(5-12(11)15)6-13(18)17-4-3-10(7-16)8-17/h1-2,5,10H,3-4,6-8,16H2/t10-/m1/s1
InChIKeyROZUHYILDUHVGF-SNVBAGLBSA-N
XLogP2.34
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 55146937
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517329
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 124611116
1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile
CID 49064702
2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone
CID 143445652
1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride
CID 176516000
(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidine-3-carboxamide
CID 94164959
N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dichlorobenzamide;hydrochloride
CID 119484282
2-(3,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562541
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-[3-[(2-chlorophenyl)methoxy]phenyl]ethanone
CID 125146233
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119483951

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone (CID 95365649) is 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone is NC[C@H]1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The InChIKey is ROZUHYILDUHVGF-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c14-11-2-1-9(5-12(11)15)6-13(18)17-4-3-10(7-16)8-17/h1-2,5,10H,3-4,6-8,16H2/t10-/m1/s1.
What are the key properties of 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 287.19 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 95365649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).