1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone

C14H18ClNO — CID 55187813

IUPAC1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCCC2CCl)cc1
InChIInChI=1S/C14H18ClNO/c1-11-4-6-12(7-5-11)9-14(17)16-8-2-3-13(16)10-15/h4-7,13H,2-3,8-10H2,1H3
InChIKeyKSOOJHFAKBGMFZ-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.77
Rot. Bonds3

About 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone

1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 55187813) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID55187813
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCCC2CCl)cc1
InChIInChI=1S/C14H18ClNO/c1-11-4-6-12(7-5-11)9-14(17)16-8-2-3-13(16)10-15/h4-7,13H,2-3,8-10H2,1H3
InChIKeyKSOOJHFAKBGMFZ-UHFFFAOYSA-N
XLogP2.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.77
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-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63395233
2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone
CID 55186103
1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone
CID 116639127
1-[2-(chloromethyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 63395198
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 63394541
N'-hydroxy-1-[2-(4-methylphenyl)acetyl]pyrrolidine-2-carboximidamide
CID 77036177
[(2R)-1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methylurea
CID 95298468
N-[[1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073346
1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 55187996
1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63397980
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 55187621
3-amino-1-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 83623294

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone (CID 55187813) is 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2CCCC2CCl)cc1.
What is the InChIKey of 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is KSOOJHFAKBGMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-11-4-6-12(7-5-11)9-14(17)16-8-2-3-13(16)10-15/h4-7,13H,2-3,8-10H2,1H3.
What are the key properties of 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone?
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 251.76 g/mol, XLogP of 2.77, 3 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]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 55187813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).