N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine

C22H29BrFNO — CID 4722755

IUPACN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine
SMILESCCCCCCCCNCc1cc(Br)ccc1OCc1ccccc1F
InChIInChI=1S/C22H29BrFNO/c1-2-3-4-5-6-9-14-25-16-19-15-20(23)12-13-22(19)26-17-18-10-7-8-11-21(18)24/h7-8,10-13,15,25H,2-6,9,14,16-17H2,1H3
InChIKeyDJOZXRKJVGMGEZ-UHFFFAOYSA-N
MW422.38 g/mol
LogP6.62
Rot. Bonds12

About N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine

N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine (PubChem CID 4722755) has the molecular formula C22H29BrFNO and a molecular weight of 422.38 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine
PubChem CID4722755
Molecular FormulaC22H29BrFNO
Molecular Weight422.38 g/mol
Exact Mass421.14
IUPAC NameN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine
SMILESCCCCCCCCNCc1cc(Br)ccc1OCc1ccccc1F
InChIInChI=1S/C22H29BrFNO/c1-2-3-4-5-6-9-14-25-16-19-15-20(23)12-13-22(19)26-17-18-10-7-8-11-21(18)24/h7-8,10-13,15,25H,2-6,9,14,16-17H2,1H3
InChIKeyDJOZXRKJVGMGEZ-UHFFFAOYSA-N
XLogP6.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716815
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
CID 4716809
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718565
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210488
N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-1-amine
CID 4722045
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 17055269
2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
CID 17155250
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332479
N-[(2-fluorophenyl)methyl]hexadecan-1-amine
CID 54795853
N-[(2-fluorophenyl)methyl]octan-1-amine
CID 4722837
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
(2R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40727200

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine?
The IUPAC name of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine (CID 4722755) is N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine?
The canonical SMILES for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine is CCCCCCCCNCc1cc(Br)ccc1OCc1ccccc1F.
What is the InChIKey of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine?
The InChIKey is DJOZXRKJVGMGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrFNO/c1-2-3-4-5-6-9-14-25-16-19-15-20(23)12-13-22(19)26-17-18-10-7-8-11-21(18)24/h7-8,10-13,15,25H,2-6,9,14,16-17H2,1H3.
What are the key properties of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine?
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine has a molecular weight of 422.38 g/mol, XLogP of 6.62, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine is sourced from PubChem (CID 4722755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).