N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine

C17H17BrFNO — CID 60962267

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
SMILESC=CCOc1ccccc1CNCc1cc(F)ccc1Br
InChIInChI=1S/C17H17BrFNO/c1-2-9-21-17-6-4-3-5-13(17)11-20-12-14-10-15(19)7-8-16(14)18/h2-8,10,20H,1,9,11-12H2
InChIKeySEUGXQDNCLZJFJ-UHFFFAOYSA-N
MW350.23 g/mol
LogP4.44
Rot. Bonds7

About N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine

N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine (PubChem CID 60962267) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
PubChem CID60962267
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
SMILESC=CCOc1ccccc1CNCc1cc(F)ccc1Br
InChIInChI=1S/C17H17BrFNO/c1-2-9-21-17-6-4-3-5-13(17)11-20-12-14-10-15(19)7-8-16(14)18/h2-8,10,20H,1,9,11-12H2
InChIKeySEUGXQDNCLZJFJ-UHFFFAOYSA-N
XLogP4.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
CID 63379238
2-bromo-5-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 107633184
N-[(2-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
CID 43221042
2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 107610536
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 11988163
N-[(2-bromo-5-fluorophenyl)methyl]-1-[2-(ethoxymethyl)phenyl]methanamine
CID 60924648
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17123243
2,2-diethoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 78910495
2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol
CID 61016649
2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 81263289
2-[(2-prop-2-enoxyphenyl)methylamino]ethanol
CID 7937309
N-[(2-prop-2-enoxyphenyl)methyl]but-2-yn-1-amine
CID 115866301

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine (CID 60962267) is N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine is C=CCOc1ccccc1CNCc1cc(F)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine?
The InChIKey is SEUGXQDNCLZJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c1-2-9-21-17-6-4-3-5-13(17)11-20-12-14-10-15(19)7-8-16(14)18/h2-8,10,20H,1,9,11-12H2.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine?
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine has a molecular weight of 350.23 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine is sourced from PubChem (CID 60962267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).