[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone

C13H16Cl2N2O — CID 112630740

IUPAC[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
SMILESCC(N)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C13H16Cl2N2O/c1-8(16)10-4-5-17(7-10)13(18)9-2-3-11(14)12(15)6-9/h2-3,6,8,10H,4-5,7,16H2,1H3
InChIKeyVVCXPEXQZYAZMQ-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.80
Rot. Bonds2

About [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone

[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 112630740) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
PubChem CID112630740
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
SMILESCC(N)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C13H16Cl2N2O/c1-8(16)10-4-5-17(7-10)13(18)9-2-3-11(14)12(15)6-9/h2-3,6,8,10H,4-5,7,16H2,1H3
InChIKeyVVCXPEXQZYAZMQ-UHFFFAOYSA-N
XLogP2.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879665
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 113356586
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022814
(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191
(3,4-dichlorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413636
5-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 112630666
[3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 115969439
methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 84581364
[4-(1-aminoethyl)piperidin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106502596
(3,4-dichlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559758
(3,4-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390830

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone?
The IUPAC name of [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone (CID 112630740) is [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone?
The canonical SMILES for [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone is CC(N)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone?
The InChIKey is VVCXPEXQZYAZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c1-8(16)10-4-5-17(7-10)13(18)9-2-3-11(14)12(15)6-9/h2-3,6,8,10H,4-5,7,16H2,1H3.
What are the key properties of [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone?
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 287.19 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 112630740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).