[4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone

C17H17ClN2O — CID 43578920

IUPAC[4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(CCl)cc1)N1CCCC1c1cccnc1
InChIInChI=1S/C17H17ClN2O/c18-11-13-5-7-14(8-6-13)17(21)20-10-2-4-16(20)15-3-1-9-19-12-15/h1,3,5-9,12,16H,2,4,10-11H2
InChIKeyCMKUTCIYYOZKFD-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.80
Rot. Bonds3

About [4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone

[4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone (PubChem CID 43578920) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is [4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
PubChem CID43578920
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name[4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(CCl)cc1)N1CCCC1c1cccnc1
InChIInChI=1S/C17H17ClN2O/c18-11-13-5-7-14(8-6-13)17(21)20-10-2-4-16(20)15-3-1-9-19-12-15/h1,3,5-9,12,16H,2,4,10-11H2
InChIKeyCMKUTCIYYOZKFD-UHFFFAOYSA-N
XLogP3.80
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 43575796
(3,4-dichlorophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867001
(4-nitrophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 10913511
2-chloro-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethanone
CID 14619396
(3,5-dichloro-4-methylphenyl)-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 97207892
N-methyl-4-[(2R)-2-pyridin-3-ylpyrrolidine-1-carbonyl]benzenesulfonamide
CID 39156898
2-(4-chlorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)ethanone
CID 110871568
(3-iodophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 60697684
[2-(aminomethyl)-4-pyridinyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 114325684
(3,5-dimethoxyphenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867000
imidazo[1,2-a]pyridin-6-yl-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 97149736
(2-methylphenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110871555

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone (CID 43578920) is [4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone is O=C(c1ccc(CCl)cc1)N1CCCC1c1cccnc1.
What is the InChIKey of [4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is CMKUTCIYYOZKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c18-11-13-5-7-14(8-6-13)17(21)20-10-2-4-16(20)15-3-1-9-19-12-15/h1,3,5-9,12,16H,2,4,10-11H2.
What are the key properties of [4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?
[4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 300.79 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 43578920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).