1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one

C15H20ClNO — CID 55187996

IUPAC1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
SMILESCc1cccc(CCC(=O)N2CCCC2CCl)c1
InChIInChI=1S/C15H20ClNO/c1-12-4-2-5-13(10-12)7-8-15(18)17-9-3-6-14(17)11-16/h2,4-5,10,14H,3,6-9,11H2,1H3
InChIKeyASHSKUVVROTGEU-UHFFFAOYSA-N
MW265.78 g/mol
LogP3.16
Rot. Bonds4

About 1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one

1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one (PubChem CID 55187996) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
PubChem CID55187996
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
SMILESCc1cccc(CCC(=O)N2CCCC2CCl)c1
InChIInChI=1S/C15H20ClNO/c1-12-4-2-5-13(10-12)7-8-15(18)17-9-3-6-14(17)11-16/h2,4-5,10,14H,3,6-9,11H2,1H3
InChIKeyASHSKUVVROTGEU-UHFFFAOYSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.16
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

1-[2-(aminomethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 62366943
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 80676752
1-[2-(aminomethyl)azepan-1-yl]-3-(3-methylphenyl)propan-1-one
CID 116639940
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid
CID 64559157
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 103441076
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 66262478
1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 63395665
3-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409448
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 55187813
3-(3-chloro-4-methylphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66261683
1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639223

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one?
The IUPAC name of 1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one (CID 55187996) is 1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one is Cc1cccc(CCC(=O)N2CCCC2CCl)c1.
What is the InChIKey of 1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one?
The InChIKey is ASHSKUVVROTGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-12-4-2-5-13(10-12)7-8-15(18)17-9-3-6-14(17)11-16/h2,4-5,10,14H,3,6-9,11H2,1H3.
What are the key properties of 1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one?
1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one has a molecular weight of 265.78 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one is sourced from PubChem (CID 55187996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).