(2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine

C12H16BrNO — CID 107284582

IUPAC(2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine
SMILESCc1ccc(Br)cc1OC[C@@H]1CCCN1
InChIInChI=1S/C12H16BrNO/c1-9-4-5-10(13)7-12(9)15-8-11-3-2-6-14-11/h4-5,7,11,14H,2-3,6,8H2,1H3/t11-/m0/s1
InChIKeyDXAXCFJZERUBER-NSHDSACASA-N
MW270.17 g/mol
LogP2.89
Rot. Bonds3

About (2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine

(2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine (PubChem CID 107284582) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine
PubChem CID107284582
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name(2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine
SMILESCc1ccc(Br)cc1OC[C@@H]1CCCN1
InChIInChI=1S/C12H16BrNO/c1-9-4-5-10(13)7-12(9)15-8-11-3-2-6-14-11/h4-5,7,11,14H,2-3,6,8H2,1H3/t11-/m0/s1
InChIKeyDXAXCFJZERUBER-NSHDSACASA-N
XLogP2.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
CID 102820104
(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine
CID 94406471
(2R)-2-[(2,3,5-trimethylphenoxy)methyl]pyrrolidine
CID 102820009
2-[(5-bromo-2-chlorophenoxy)methyl]azetidine
CID 84714468
5-bromo-2-(pyrrolidin-2-ylmethoxy)pyridine
CID 62347925
3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile
CID 65470583
5-bromo-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210168
2-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]pyrrolidine
CID 116840165
(2R)-2-[(3,5-dimethylphenoxy)methyl]pyrrolidine
CID 59628765
4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile
CID 107658250
2-[(2,3-dimethylphenoxy)methyl]piperidine
CID 43823216
(2S)-2-[(2-chloro-4-methoxyphenoxy)methyl]pyrrolidine
CID 28750046

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine?
The IUPAC name of (2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine (CID 107284582) is (2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine.
What is the SMILES notation for (2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine?
The canonical SMILES for (2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine is Cc1ccc(Br)cc1OC[C@@H]1CCCN1.
What is the InChIKey of (2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine?
The InChIKey is DXAXCFJZERUBER-NSHDSACASA-N. The full InChI is InChI=1S/C12H16BrNO/c1-9-4-5-10(13)7-12(9)15-8-11-3-2-6-14-11/h4-5,7,11,14H,2-3,6,8H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine?
(2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine has a molecular weight of 270.17 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine is sourced from PubChem (CID 107284582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).