N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine

C20H23BrFNO3 — CID 27004214

IUPACN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCOc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C20H23BrFNO3/c1-24-19-10-15(11-23-12-17-3-2-8-25-17)9-18(21)20(19)26-13-14-4-6-16(22)7-5-14/h4-7,9-10,17,23H,2-3,8,11-13H2,1H3/t17-/m0/s1
InChIKeyWCANVNYOHRNYQH-KRWDZBQOSA-N
MW424.31 g/mol
LogP4.44
Rot. Bonds8

About N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine

N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine (PubChem CID 27004214) has the molecular formula C20H23BrFNO3 and a molecular weight of 424.31 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
PubChem CID27004214
Molecular FormulaC20H23BrFNO3
Molecular Weight424.31 g/mol
Exact Mass423.08
IUPAC NameN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCOc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C20H23BrFNO3/c1-24-19-10-15(11-23-12-17-3-2-8-25-17)9-18(21)20(19)26-13-14-4-6-16(22)7-5-14/h4-7,9-10,17,23H,2-3,8,11-13H2,1H3/t17-/m0/s1
InChIKeyWCANVNYOHRNYQH-KRWDZBQOSA-N
XLogP4.44
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine with MolForge

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Related Compounds

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290255
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290294
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27004253
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 4721583
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 154879334
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17157403
N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43622329
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458136
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292613
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51995766
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43090303
N-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51995475

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The IUPAC name of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine (CID 27004214) is N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine is COc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The InChIKey is WCANVNYOHRNYQH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23BrFNO3/c1-24-19-10-15(11-23-12-17-3-2-8-25-17)9-18(21)20(19)26-13-14-4-6-16(22)7-5-14/h4-7,9-10,17,23H,2-3,8,11-13H2,1H3/t17-/m0/s1.
What are the key properties of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine has a molecular weight of 424.31 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine is sourced from PubChem (CID 27004214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).