1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine

C12H15Cl2N — CID 114846443

IUPAC1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine
SMILESCC1CCN(c2ccc(Cl)cc2CCl)C1
InChIInChI=1S/C12H15Cl2N/c1-9-4-5-15(8-9)12-3-2-11(14)6-10(12)7-13/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyTVTCSVDMEWJZLW-UHFFFAOYSA-N
MW244.16 g/mol
LogP3.92
Rot. Bonds2

About 1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine

1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine (PubChem CID 114846443) has the molecular formula C12H15Cl2N and a molecular weight of 244.16 g/mol. Its IUPAC name is 1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine.

Molecular Properties

Compound Name1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine
PubChem CID114846443
Molecular FormulaC12H15Cl2N
Molecular Weight244.16 g/mol
Exact Mass243.06
IUPAC Name1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine
SMILESCC1CCN(c2ccc(Cl)cc2CCl)C1
InChIInChI=1S/C12H15Cl2N/c1-9-4-5-15(8-9)12-3-2-11(14)6-10(12)7-13/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyTVTCSVDMEWJZLW-UHFFFAOYSA-N
XLogP3.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 53.92
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-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane
CID 114846684
[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]methanamine
CID 10586057
1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine
CID 114846387
4-[4-chloro-2-(chloromethyl)phenyl]-2,6-dimethylthiomorpholine
CID 114846712
1-[2-chloro-4-(chloromethyl)phenyl]-3-methylpyrrolidine
CID 81151434
4-[4-chloro-2-(chloromethyl)phenyl]-1,2,6-trimethylpiperazine
CID 114846844
N-[[5-chloro-2-(4-methylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 114847203
1-[4-chloro-2-(chloromethyl)phenyl]-2-methylazepane
CID 114846714
1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine
CID 43122181
N-[[5-chloro-2-(4-methylazepan-1-yl)phenyl]methyl]cyclopropanamine
CID 114851315
[5-chloro-2-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methanol
CID 102959940
1-[5-chloro-2-(3-ethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine
CID 114853468

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine?
The IUPAC name of 1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine (CID 114846443) is 1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine.
What is the SMILES notation for 1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine?
The canonical SMILES for 1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine is CC1CCN(c2ccc(Cl)cc2CCl)C1.
What is the InChIKey of 1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine?
The InChIKey is TVTCSVDMEWJZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N/c1-9-4-5-15(8-9)12-3-2-11(14)6-10(12)7-13/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of 1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine?
1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine has a molecular weight of 244.16 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine is sourced from PubChem (CID 114846443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).