(3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine

C13H19NO — CID 86321220

IUPAC(3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine
SMILESCc1ccc(OC[C@H]2CCNC2)cc1C
InChIInChI=1S/C13H19NO/c1-10-3-4-13(7-11(10)2)15-9-12-5-6-14-8-12/h3-4,7,12,14H,5-6,8-9H2,1-2H3/t12-/m0/s1
InChIKeyPQUSDUYMXLRDIG-LBPRGKRZSA-N
MW205.30 g/mol
LogP2.29
Rot. Bonds3

About (3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine

(3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine (PubChem CID 86321220) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine
PubChem CID86321220
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine
SMILESCc1ccc(OC[C@H]2CCNC2)cc1C
InChIInChI=1S/C13H19NO/c1-10-3-4-13(7-11(10)2)15-9-12-5-6-14-8-12/h3-4,7,12,14H,5-6,8-9H2,1-2H3/t12-/m0/s1
InChIKeyPQUSDUYMXLRDIG-LBPRGKRZSA-N
XLogP2.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3,4-dimethylphenoxy)methyl]piperidine;hydrochloride
CID 56831093
3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 56830431
(3R)-3-[(4-ethoxyphenoxy)methyl]pyrrolidine
CID 86321325
(3R)-3-[(4-chloro-3-methylphenoxy)methyl]piperidine
CID 28750104
(3R)-3-[(3,4-difluorophenoxy)methyl]pyrrolidine
CID 86317833
3-[(4-ethoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830321
3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride
CID 56830761
(3R)-3-(phenoxymethyl)pyrrolidine
CID 26192487
(3S)-3-[(3-ethylphenoxy)methyl]pyrrolidine;hydrochloride
CID 165429467
ethyl 3-[2-methyl-4-(pyrrolidin-3-ylmethoxy)phenyl]propanoate;hydrochloride
CID 164576692
3-[2-(3,4-dimethylphenoxy)ethyl]azetidine
CID 107391539
3-[(3-chlorophenoxy)methyl]pyrrolidine
CID 56830207

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine?
The IUPAC name of (3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine (CID 86321220) is (3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine is Cc1ccc(OC[C@H]2CCNC2)cc1C.
What is the InChIKey of (3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine?
The InChIKey is PQUSDUYMXLRDIG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO/c1-10-3-4-13(7-11(10)2)15-9-12-5-6-14-8-12/h3-4,7,12,14H,5-6,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine?
(3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine has a molecular weight of 205.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine is sourced from PubChem (CID 86321220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).