1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine

C14H20BrNO — CID 171396270

IUPAC1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine
SMILESCC(C)Oc1c(Br)cccc1CN1CCCC1
InChIInChI=1S/C14H20BrNO/c1-11(2)17-14-12(6-5-7-13(14)15)10-16-8-3-4-9-16/h5-7,11H,3-4,8-10H2,1-2H3
InChIKeyPOJBOURDSXJEIR-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.83
Rot. Bonds4

About 1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine

1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine (PubChem CID 171396270) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine
PubChem CID171396270
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine
SMILESCC(C)Oc1c(Br)cccc1CN1CCCC1
InChIInChI=1S/C14H20BrNO/c1-11(2)17-14-12(6-5-7-13(14)15)10-16-8-3-4-9-16/h5-7,11H,3-4,8-10H2,1-2H3
InChIKeyPOJBOURDSXJEIR-UHFFFAOYSA-N
XLogP3.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]-4-methoxypiperidine
CID 171396283
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]-2-methylpropan-2-amine
CID 63059393
1-[(4-bromonaphthalen-1-yl)methyl]pyrrolidine
CID 171127320
2-bromo-6-(pyrrolidin-1-ylmethyl)phenol
CID 78916446
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 61390654
1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
CID 61390224
2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol
CID 82981234
2-[2-bromo-6-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 61389734
1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
CID 54848176
N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494105
2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 61390455
2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043452

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine?
The IUPAC name of 1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine (CID 171396270) is 1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine.
What is the SMILES notation for 1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine?
The canonical SMILES for 1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine is CC(C)Oc1c(Br)cccc1CN1CCCC1.
What is the InChIKey of 1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine?
The InChIKey is POJBOURDSXJEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-11(2)17-14-12(6-5-7-13(14)15)10-16-8-3-4-9-16/h5-7,11H,3-4,8-10H2,1-2H3.
What are the key properties of 1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine?
1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine has a molecular weight of 298.22 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine is sourced from PubChem (CID 171396270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).