1-(4-bromophenoxy)-3-[(1-ethylpyrrolidin-2-yl)methylamino]propan-2-ol

C16H25BrN2O2 — CID 60632855

IUPAC1-(4-bromophenoxy)-3-[(1-ethylpyrrolidin-2-yl)methylamino]propan-2-ol
SMILESCCN1CCCC1CNCC(O)COc1ccc(Br)cc1
InChIInChI=1S/C16H25BrN2O2/c1-2-19-9-3-4-14(19)10-18-11-15(20)12-21-16-7-5-13(17)6-8-16/h5-8,14-15,18,20H,2-4,9-12H2,1H3
InChIKeyFLXVDQKCYBQRJY-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.26
Rot. Bonds8

About 1-(4-bromophenoxy)-3-[(1-ethylpyrrolidin-2-yl)methylamino]propan-2-ol

1-(4-bromophenoxy)-3-[(1-ethylpyrrolidin-2-yl)methylamino]propan-2-ol (PubChem CID 60632855) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 1-(4-bromophenoxy)-3-[(1-ethylpyrrolidin-2-yl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(4-bromophenoxy)-3-[(1-ethylpyrrolidin-2-yl)methylamino]propan-2-ol
PubChem CID60632855
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC Name1-(4-bromophenoxy)-3-[(1-ethylpyrrolidin-2-yl)methylamino]propan-2-ol
SMILESCCN1CCCC1CNCC(O)COc1ccc(Br)cc1
InChIInChI=1S/C16H25BrN2O2/c1-2-19-9-3-4-14(19)10-18-11-15(20)12-21-16-7-5-13(17)6-8-16/h5-8,14-15,18,20H,2-4,9-12H2,1H3
InChIKeyFLXVDQKCYBQRJY-UHFFFAOYSA-N
XLogP2.26
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-ethylpyrrolidin-2-yl)methylamino]-3-phenoxypropan-2-ol
CID 3379940
(2R)-1-(2,6-dimethylphenoxy)-3-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]propan-2-ol
CID 6358994
3-[(1-ethylpyrrolidin-2-yl)methylamino]propane-1,2-diol
CID 76891505
2-(4-bromophenoxy)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 9087668
1-[(1-ethylpyrrolidin-2-yl)methylamino]-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 60632781
1-(4-bromophenoxy)-3-(cyclobutylamino)propan-2-ol
CID 55066785
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 111262831
(2S)-1-(4-bromophenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 1308324
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111262830
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173
1-(4-bromophenoxy)-3-[[(1R)-1-cyclopentylethyl]amino]propan-2-ol
CID 81395650
1-[1-[2-(4-bromophenoxy)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 54986156

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)-3-[(1-ethylpyrrolidin-2-yl)methylamino]propan-2-ol?
The IUPAC name of 1-(4-bromophenoxy)-3-[(1-ethylpyrrolidin-2-yl)methylamino]propan-2-ol (CID 60632855) is 1-(4-bromophenoxy)-3-[(1-ethylpyrrolidin-2-yl)methylamino]propan-2-ol.
What is the SMILES notation for 1-(4-bromophenoxy)-3-[(1-ethylpyrrolidin-2-yl)methylamino]propan-2-ol?
The canonical SMILES for 1-(4-bromophenoxy)-3-[(1-ethylpyrrolidin-2-yl)methylamino]propan-2-ol is CCN1CCCC1CNCC(O)COc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenoxy)-3-[(1-ethylpyrrolidin-2-yl)methylamino]propan-2-ol?
The InChIKey is FLXVDQKCYBQRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-2-19-9-3-4-14(19)10-18-11-15(20)12-21-16-7-5-13(17)6-8-16/h5-8,14-15,18,20H,2-4,9-12H2,1H3.
What are the key properties of 1-(4-bromophenoxy)-3-[(1-ethylpyrrolidin-2-yl)methylamino]propan-2-ol?
1-(4-bromophenoxy)-3-[(1-ethylpyrrolidin-2-yl)methylamino]propan-2-ol has a molecular weight of 357.29 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenoxy)-3-[(1-ethylpyrrolidin-2-yl)methylamino]propan-2-ol is sourced from PubChem (CID 60632855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).