N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride

C18H20BrClFNO2 — CID 17291731

IUPACN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1.Cl
InChIInChI=1S/C18H19BrFNO2.ClH/c1-3-8-21-11-14-9-16(19)18(17(10-14)22-2)23-12-13-4-6-15(20)7-5-13;/h3-7,9-10,21H,1,8,11-12H2,2H3;1H
InChIKeyMZPVKLRIVDKWLF-UHFFFAOYSA-N
MW416.72 g/mol
LogP4.87
Rot. Bonds8

About N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride

N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride (PubChem CID 17291731) has the molecular formula C18H20BrClFNO2 and a molecular weight of 416.72 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
PubChem CID17291731
Molecular FormulaC18H20BrClFNO2
Molecular Weight416.72 g/mol
Exact Mass415.03
IUPAC NameN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1.Cl
InChIInChI=1S/C18H19BrFNO2.ClH/c1-3-8-21-11-14-9-16(19)18(17(10-14)22-2)23-12-13-4-6-15(20)7-5-13;/h3-7,9-10,21H,1,8,11-12H2,2H3;1H
InChIKeyMZPVKLRIVDKWLF-UHFFFAOYSA-N
XLogP4.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.72
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292613
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291767
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17292601
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17055348
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209307
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 4718599
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 4715683
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethylaniline
CID 126124834
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 4721583
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17291003
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27004214
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291607

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride (CID 17291731) is N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride is C=CCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1.Cl.
What is the InChIKey of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is MZPVKLRIVDKWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO2.ClH/c1-3-8-21-11-14-9-16(19)18(17(10-14)22-2)23-12-13-4-6-15(20)7-5-13;/h3-7,9-10,21H,1,8,11-12H2,2H3;1H.
What are the key properties of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 416.72 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 17291731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).