[1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol

C16H25BrN2O — CID 63060243

IUPAC[1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
SMILESCC(C)(C)NCc1ccc(Br)cc1N1CCCC1CO
InChIInChI=1S/C16H25BrN2O/c1-16(2,3)18-10-12-6-7-13(17)9-15(12)19-8-4-5-14(19)11-20/h6-7,9,14,18,20H,4-5,8,10-11H2,1-3H3
InChIKeySOIRDYOUJIFUFK-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.30
Rot. Bonds4

About [1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol

[1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol (PubChem CID 63060243) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is [1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
PubChem CID63060243
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name[1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
SMILESCC(C)(C)NCc1ccc(Br)cc1N1CCCC1CO
InChIInChI=1S/C16H25BrN2O/c1-16(2,3)18-10-12-6-7-13(17)9-15(12)19-8-4-5-14(19)11-20/h6-7,9,14,18,20H,4-5,8,10-11H2,1-3H3
InChIKeySOIRDYOUJIFUFK-UHFFFAOYSA-N
XLogP3.30
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[5-bromo-2-(methylaminomethyl)phenyl]pyrrolidin-2-yl]methanol
CID 61411184
[1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol
CID 116635480
N-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine
CID 63566560
N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 54885884
[1-[4-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 63059898
[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol
CID 81147829
[1-(2-amino-5-bromophenyl)piperidin-2-yl]methanol
CID 65342923
[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 114848744
1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164477
N-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 66371144
[1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol
CID 114853911
5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 114890498

Frequently Asked Questions

What is the IUPAC name of [1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol (CID 63060243) is [1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol is CC(C)(C)NCc1ccc(Br)cc1N1CCCC1CO.
What is the InChIKey of [1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol?
The InChIKey is SOIRDYOUJIFUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-16(2,3)18-10-12-6-7-13(17)9-15(12)19-8-4-5-14(19)11-20/h6-7,9,14,18,20H,4-5,8,10-11H2,1-3H3.
What are the key properties of [1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol?
[1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol has a molecular weight of 341.29 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 63060243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).