3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine

C14H20ClNO — CID 117387946

IUPAC3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine
SMILESCOc1cc(C2CCNC2)cc(Cl)c1C(C)C
InChIInChI=1S/C14H20ClNO/c1-9(2)14-12(15)6-11(7-13(14)17-3)10-4-5-16-8-10/h6-7,9-10,16H,4-5,8H2,1-3H3
InChIKeyQRIBAEOQMMMNII-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.55
Rot. Bonds3

About 3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine

3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine (PubChem CID 117387946) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine.

Molecular Properties

Compound Name3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine
PubChem CID117387946
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine
SMILESCOc1cc(C2CCNC2)cc(Cl)c1C(C)C
InChIInChI=1S/C14H20ClNO/c1-9(2)14-12(15)6-11(7-13(14)17-3)10-4-5-16-8-10/h6-7,9-10,16H,4-5,8H2,1-3H3
InChIKeyQRIBAEOQMMMNII-UHFFFAOYSA-N
XLogP3.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-cyclopropyl-5-methoxyphenyl)pyrrolidine
CID 117382800
3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)piperidine
CID 117381984
3-(3-chloro-4-cyclopentyloxy-5-methoxyphenyl)pyrrolidine
CID 117476790
3-(4-bromo-3-methoxy-5-methylphenyl)pyrrolidine
CID 84808965
(3R)-3-(4-iodo-3-methoxyphenyl)pyrrolidine
CID 130969820
3-(2,4-dimethoxy-3-propan-2-ylphenyl)pyrrolidine
CID 117377277
3-(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)piperidine
CID 117479597
3-(3-chloro-4-methoxy-5-methylsulfonylphenyl)pyrrolidine
CID 117468030
3-(4-fluoro-3,5-dimethoxyphenyl)piperidine
CID 84799696
3-(4-bromo-3-chloro-5-fluorophenyl)pyrrolidine
CID 117446844
3-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]pyrrolidine
CID 117430881
3-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)pyrrolidine
CID 117452505

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine?
The IUPAC name of 3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine (CID 117387946) is 3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine.
What is the SMILES notation for 3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine?
The canonical SMILES for 3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine is COc1cc(C2CCNC2)cc(Cl)c1C(C)C.
What is the InChIKey of 3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine?
The InChIKey is QRIBAEOQMMMNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-9(2)14-12(15)6-11(7-13(14)17-3)10-4-5-16-8-10/h6-7,9-10,16H,4-5,8H2,1-3H3.
What are the key properties of 3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine?
3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine has a molecular weight of 253.77 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine is sourced from PubChem (CID 117387946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).