1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine

C12H16ClNO — CID 103535515

IUPAC1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine
SMILESCOC1CCN(c2ccc(CCl)cc2)C1
InChIInChI=1S/C12H16ClNO/c1-15-12-6-7-14(9-12)11-4-2-10(8-13)3-5-11/h2-5,12H,6-9H2,1H3
InChIKeyFCVMRLKXYXZDOZ-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.65
Rot. Bonds3

About 1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine

1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine (PubChem CID 103535515) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine
PubChem CID103535515
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine
SMILESCOC1CCN(c2ccc(CCl)cc2)C1
InChIInChI=1S/C12H16ClNO/c1-15-12-6-7-14(9-12)11-4-2-10(8-13)3-5-11/h2-5,12H,6-9H2,1H3
InChIKeyFCVMRLKXYXZDOZ-UHFFFAOYSA-N
XLogP2.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxypiperidin-1-yl)phenyl]methanamine;dihydrochloride
CID 166607182
1-[[4-(chloromethyl)phenyl]methylsulfonyl]-3-methoxypyrrolidine
CID 103541220
1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine
CID 43586241
1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine
CID 90124019
1-[(4-chlorophenyl)methyl]-3-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]urea
CID 97427698
3-methoxy-1-(4-methylphenyl)piperidine
CID 167437498
1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine
CID 106530547
[4-(3-methoxypyrrolidin-1-yl)-2-methylphenyl]methanol
CID 103535412
4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide
CID 103534085
3-methoxy-1-phenylpiperidine
CID 70382121
N-[2-(4-fluorophenyl)ethyl]-4-[(3R)-3-methoxypyrrolidin-1-yl]benzamide
CID 99874395
N-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]cyclopropanecarboxamide
CID 97427532

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine?
The IUPAC name of 1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine (CID 103535515) is 1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine.
What is the SMILES notation for 1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine?
The canonical SMILES for 1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine is COC1CCN(c2ccc(CCl)cc2)C1.
What is the InChIKey of 1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine?
The InChIKey is FCVMRLKXYXZDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-15-12-6-7-14(9-12)11-4-2-10(8-13)3-5-11/h2-5,12H,6-9H2,1H3.
What are the key properties of 1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine?
1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine has a molecular weight of 225.72 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine is sourced from PubChem (CID 103535515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).