3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride

C14H21BrClNO — CID 56830692

IUPAC3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride
SMILESCCC(C)c1ccc(OC2CCNC2)c(Br)c1.Cl
InChIInChI=1S/C14H20BrNO.ClH/c1-3-10(2)11-4-5-14(13(15)8-11)17-12-6-7-16-9-12;/h4-5,8,10,12,16H,3,6-7,9H2,1-2H3;1H
InChIKeyIYHSKNXNRGCPBU-UHFFFAOYSA-N
MW334.69 g/mol
LogP4.13
Rot. Bonds4

About 3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride

3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride (PubChem CID 56830692) has the molecular formula C14H21BrClNO and a molecular weight of 334.69 g/mol. Its IUPAC name is 3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride.

Molecular Properties

Compound Name3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride
PubChem CID56830692
Molecular FormulaC14H21BrClNO
Molecular Weight334.69 g/mol
Exact Mass333.05
IUPAC Name3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride
SMILESCCC(C)c1ccc(OC2CCNC2)c(Br)c1.Cl
InChIInChI=1S/C14H20BrNO.ClH/c1-3-10(2)11-4-5-14(13(15)8-11)17-12-6-7-16-9-12;/h4-5,8,10,12,16H,3,6-7,9H2,1-2H3;1H
InChIKeyIYHSKNXNRGCPBU-UHFFFAOYSA-N
XLogP4.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.69
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-bromo-4-butan-2-ylphenoxy)piperidine
CID 56830691
4-[2-bromo-4-[(2S)-butan-2-yl]phenoxy]piperidine
CID 86322054
(3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine
CID 86322122
(3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine
CID 86322289
(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine
CID 86320096
(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine
CID 86322062
4-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]piperidine
CID 86322273
3-(2,4-dibromophenoxy)pyrrolidine
CID 53409181
3-(2,4-dibromophenoxy)piperidine;hydrochloride
CID 53409178
methyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate
CID 53410545
3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine
CID 56830812
(3S)-3-(4-bromo-2-ethylphenoxy)pyrrolidine
CID 86321972

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride?
The IUPAC name of 3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride (CID 56830692) is 3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride.
What is the SMILES notation for 3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride?
The canonical SMILES for 3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride is CCC(C)c1ccc(OC2CCNC2)c(Br)c1.Cl.
What is the InChIKey of 3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride?
The InChIKey is IYHSKNXNRGCPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO.ClH/c1-3-10(2)11-4-5-14(13(15)8-11)17-12-6-7-16-9-12;/h4-5,8,10,12,16H,3,6-7,9H2,1-2H3;1H.
What are the key properties of 3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride?
3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride has a molecular weight of 334.69 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride is sourced from PubChem (CID 56830692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).