(4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone

C15H19Cl2NO — CID 113397336

IUPAC(4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC2CCCCl)ccc1Cl
InChIInChI=1S/C15H19Cl2NO/c1-11-10-12(6-7-14(11)17)15(19)18-9-3-5-13(18)4-2-8-16/h6-7,10,13H,2-5,8-9H2,1H3
InChIKeyBNZGFRRTDMIZKN-UHFFFAOYSA-N
MW300.23 g/mol
LogP4.27
Rot. Bonds4

About (4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone

(4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone (PubChem CID 113397336) has the molecular formula C15H19Cl2NO and a molecular weight of 300.23 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
PubChem CID113397336
Molecular FormulaC15H19Cl2NO
Molecular Weight300.23 g/mol
Exact Mass299.08
IUPAC Name(4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC2CCCCl)ccc1Cl
InChIInChI=1S/C15H19Cl2NO/c1-11-10-12(6-7-14(11)17)15(19)18-9-3-5-13(18)4-2-8-16/h6-7,10,13H,2-5,8-9H2,1H3
InChIKeyBNZGFRRTDMIZKN-UHFFFAOYSA-N
XLogP4.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-3-methylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351034
[(2R)-2-(aminomethyl)piperidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 124576129
(4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 63396240
(5-chloro-2-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 82891047
1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 63396877
[2-(3-aminopropyl)pyrrolidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 107673329
[2-(2-chloroethyl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 63393830
[2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922712
[2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 63396194
3-amino-N-[[1-(4-chloro-3-methylbenzoyl)piperidin-2-yl]methyl]propanamide
CID 120580275
[2-(3-chloropropyl)pyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 63396449
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone (CID 113397336) is (4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2CCCC2CCCCl)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
The InChIKey is BNZGFRRTDMIZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO/c1-11-10-12(6-7-14(11)17)15(19)18-9-3-5-13(18)4-2-8-16/h6-7,10,13H,2-5,8-9H2,1H3.
What are the key properties of (4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
(4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone has a molecular weight of 300.23 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 113397336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).