1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone

C13H16ClNO — CID 154989452

IUPAC1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)c1ccc(CCl)cc1
InChIInChI=1S/C13H16ClNO/c14-9-11-3-5-12(6-4-11)13(16)10-15-7-1-2-8-15/h3-6H,1-2,7-10H2
InChIKeyDNDZSPNIMFXBLB-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.70
Rot. Bonds4

About 1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone

1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone (PubChem CID 154989452) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone
PubChem CID154989452
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)c1ccc(CCl)cc1
InChIInChI=1S/C13H16ClNO/c14-9-11-3-5-12(6-4-11)13(16)10-15-7-1-2-8-15/h3-6H,1-2,7-10H2
InChIKeyDNDZSPNIMFXBLB-UHFFFAOYSA-N
XLogP2.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.70
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

1-(4-ethylphenyl)-2-pyrrolidin-1-ylethanone
CID 43219356
1-(4-propylphenyl)-2-pyrrolidin-1-ylethanone
CID 43219358
1-[4-(2-phenylethyl)phenyl]-2-piperidin-1-ylethanone
CID 54451511
1-(4-fluorophenyl)-2-pyrrolidin-1-ylethanone;hydrochloride
CID 13302047
ethane;1-(4-methylphenyl)-2-pyrrolidin-1-ylethanone
CID 156853457
2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 43219228
3-(2-pyrrolidin-1-ylacetyl)benzoic acid
CID 115039403
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
1-(4-ethylphenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 107223659
1-[4-(diethylamino)phenyl]-2-piperidin-1-ylethanone
CID 93193971
2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride
CID 21327084
1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 62030887

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone (CID 154989452) is 1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)c1ccc(CCl)cc1.
What is the InChIKey of 1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone?
The InChIKey is DNDZSPNIMFXBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c14-9-11-3-5-12(6-4-11)13(16)10-15-7-1-2-8-15/h3-6H,1-2,7-10H2.
What are the key properties of 1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone?
1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone has a molecular weight of 237.73 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 154989452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).