N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine

C19H23BrFNO3 — CID 17209307

IUPACN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C19H23BrFNO3/c1-23-9-3-8-22-12-15-10-17(20)19(18(11-15)24-2)25-13-14-4-6-16(21)7-5-14/h4-7,10-11,22H,3,8-9,12-13H2,1-2H3
InChIKeyHZOOZPUDYCPOBH-UHFFFAOYSA-N
MW412.30 g/mol
LogP4.30
Rot. Bonds10

About N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine

N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine (PubChem CID 17209307) has the molecular formula C19H23BrFNO3 and a molecular weight of 412.30 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
PubChem CID17209307
Molecular FormulaC19H23BrFNO3
Molecular Weight412.30 g/mol
Exact Mass411.08
IUPAC NameN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C19H23BrFNO3/c1-23-9-3-8-22-12-15-10-17(20)19(18(11-15)24-2)25-13-14-4-6-16(21)7-5-14/h4-7,10-11,22H,3,8-9,12-13H2,1-2H3
InChIKeyHZOOZPUDYCPOBH-UHFFFAOYSA-N
XLogP4.30
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine
CID 17209299
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209331
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 4718599
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17292601
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine
CID 4716407
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292613
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155421
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17291731
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 4715683
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17291003
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17208829
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine
CID 4720764

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine (CID 17209307) is N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine is COCCCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine?
The InChIKey is HZOOZPUDYCPOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFNO3/c1-23-9-3-8-22-12-15-10-17(20)19(18(11-15)24-2)25-13-14-4-6-16(21)7-5-14/h4-7,10-11,22H,3,8-9,12-13H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine?
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine has a molecular weight of 412.30 g/mol, XLogP of 4.30, 10 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]-3-methoxypropan-1-amine is sourced from PubChem (CID 17209307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).