2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol

C12H17BrFNO — CID 65185535

IUPAC2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol
SMILESCC(C)C(CN)C(O)c1ccc(F)cc1Br
InChIInChI=1S/C12H17BrFNO/c1-7(2)10(6-15)12(16)9-4-3-8(14)5-11(9)13/h3-5,7,10,12,16H,6,15H2,1-2H3
InChIKeyUEHNMVVFXVALIO-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.85
Rot. Bonds4

About 2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol

2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol (PubChem CID 65185535) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol
PubChem CID65185535
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC Name2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol
SMILESCC(C)C(CN)C(O)c1ccc(F)cc1Br
InChIInChI=1S/C12H17BrFNO/c1-7(2)10(6-15)12(16)9-4-3-8(14)5-11(9)13/h3-5,7,10,12,16H,6,15H2,1-2H3
InChIKeyUEHNMVVFXVALIO-UHFFFAOYSA-N
XLogP2.85
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-1-(2-bromo-5-fluorophenyl)-3-methylbutan-1-ol
CID 65185842
(1R)-1-(2-bromo-4-fluorophenyl)-2-methylpropan-1-ol
CID 130739633
2-(aminomethyl)-1-(4-bromo-2-fluorophenyl)-3-methylbutan-1-ol
CID 65185739
1-(2-bromo-4-fluorophenyl)-2,2-difluoroethanol
CID 103947015
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine
CID 66517956
2-(aminomethyl)-1-(4-bromo-2-chlorophenyl)-3-methylbutan-1-ol
CID 65185943
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171220747
4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol
CID 171893090
3-amino-1-(2-bromo-4-fluorophenyl)-2-(3-chloro-2-fluorophenyl)propan-1-ol
CID 82792768
1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol
CID 171894881
2-amino-1-(2-bromo-5-fluorophenyl)ethanol
CID 83714678
(1S)-1-(2-bromo-4-fluorophenyl)butan-1-ol
CID 103920530

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol?
The IUPAC name of 2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol (CID 65185535) is 2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol?
The canonical SMILES for 2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol is CC(C)C(CN)C(O)c1ccc(F)cc1Br.
What is the InChIKey of 2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol?
The InChIKey is UEHNMVVFXVALIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-7(2)10(6-15)12(16)9-4-3-8(14)5-11(9)13/h3-5,7,10,12,16H,6,15H2,1-2H3.
What are the key properties of 2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol?
2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol has a molecular weight of 290.18 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol is sourced from PubChem (CID 65185535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).