N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride

C19H24BrClFNO — CID 17210488

IUPACN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)CCNCc1cc(Br)ccc1OCc1ccccc1F.Cl
InChIInChI=1S/C19H23BrFNO.ClH/c1-14(2)9-10-22-12-16-11-17(20)7-8-19(16)23-13-15-5-3-4-6-18(15)21;/h3-8,11,14,22H,9-10,12-13H2,1-2H3;1H
InChIKeySDMXTNQRHYPAGQ-UHFFFAOYSA-N
MW416.76 g/mol
LogP5.72
Rot. Bonds8

About N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride

N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride (PubChem CID 17210488) has the molecular formula C19H24BrClFNO and a molecular weight of 416.76 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
PubChem CID17210488
Molecular FormulaC19H24BrClFNO
Molecular Weight416.76 g/mol
Exact Mass415.07
IUPAC NameN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)CCNCc1cc(Br)ccc1OCc1ccccc1F.Cl
InChIInChI=1S/C19H23BrFNO.ClH/c1-14(2)9-10-22-12-16-11-17(20)7-8-19(16)23-13-15-5-3-4-6-18(15)21;/h3-8,11,14,22H,9-10,12-13H2,1-2H3;1H
InChIKeySDMXTNQRHYPAGQ-UHFFFAOYSA-N
XLogP5.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.76
LogP ≤ 55.72
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-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718565
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine
CID 4722755
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291425
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332479
2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
CID 17155250
(1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 40761545
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332630
(2R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40727200
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527664
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527653
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291343
4-bromo-2-(chloromethyl)-1-[(2-fluorophenyl)methoxy]benzene
CID 28981507

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride (CID 17210488) is N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride is CC(C)CCNCc1cc(Br)ccc1OCc1ccccc1F.Cl.
What is the InChIKey of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride?
The InChIKey is SDMXTNQRHYPAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFNO.ClH/c1-14(2)9-10-22-12-16-11-17(20)7-8-19(16)23-13-15-5-3-4-6-18(15)21;/h3-8,11,14,22H,9-10,12-13H2,1-2H3;1H.
What are the key properties of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride?
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride has a molecular weight of 416.76 g/mol, XLogP of 5.72, 8 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]-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 17210488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).