1-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one

C16H21Cl2NO — CID 11566487

IUPAC1-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one
SMILESCCCC(CN1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2NO/c1-2-5-13(11-19-8-3-4-9-19)16(20)12-6-7-14(17)15(18)10-12/h6-7,10,13H,2-5,8-9,11H2,1H3
InChIKeyMEMCHWOZQTXCNY-UHFFFAOYSA-N
MW314.26 g/mol
LogP4.69
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one

1-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one (PubChem CID 11566487) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one
PubChem CID11566487
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name1-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one
SMILESCCCC(CN1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2NO/c1-2-5-13(11-19-8-3-4-9-19)16(20)12-6-7-14(17)15(18)10-12/h6-7,10,13H,2-5,8-9,11H2,1H3
InChIKeyMEMCHWOZQTXCNY-UHFFFAOYSA-N
XLogP4.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)-2-(piperidin-1-ylmethyl)pentan-1-one
CID 58514207
(2R)-1-(3,4-dichlorophenyl)-2-(diethylaminomethyl)pentan-1-one
CID 129389098
2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 43219228
2-(3,4-dichlorobenzoyl)pentanenitrile
CID 79405268
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride
CID 3078329
N-[4-(3,4-dichlorophenyl)-2-methyl-4-oxo-3-(piperidin-1-ylmethyl)butyl]-4-methylbenzamide
CID 57016393
1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride
CID 3078025
1-(3-chloro-4-methoxyphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 12952367
2-amino-1-(3,4-dichlorophenyl)hexan-1-one
CID 116556832
4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid
CID 13082308
3-chloro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
CID 63087140
(2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione
CID 97292404

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one (CID 11566487) is 1-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one is CCCC(CN1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one?
The InChIKey is MEMCHWOZQTXCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c1-2-5-13(11-19-8-3-4-9-19)16(20)12-6-7-14(17)15(18)10-12/h6-7,10,13H,2-5,8-9,11H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one?
1-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one has a molecular weight of 314.26 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one is sourced from PubChem (CID 11566487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).