N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine

C21H27BrFNO3 — CID 4716407

IUPACN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1
InChIInChI=1S/C21H27BrFNO3/c1-3-25-11-5-10-24-14-17-12-19(22)21(20(13-17)26-4-2)27-15-16-6-8-18(23)9-7-16/h6-9,12-13,24H,3-5,10-11,14-15H2,1-2H3
InChIKeyBSTVZEFSNJTOIT-UHFFFAOYSA-N
MW440.35 g/mol
LogP5.08
Rot. Bonds12

About N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine (PubChem CID 4716407) has the molecular formula C21H27BrFNO3 and a molecular weight of 440.35 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine
PubChem CID4716407
Molecular FormulaC21H27BrFNO3
Molecular Weight440.35 g/mol
Exact Mass439.12
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1
InChIInChI=1S/C21H27BrFNO3/c1-3-25-11-5-10-24-14-17-12-19(22)21(20(13-17)26-4-2)27-15-16-6-8-18(23)9-7-16/h6-9,12-13,24H,3-5,10-11,14-15H2,1-2H3
InChIKeyBSTVZEFSNJTOIT-UHFFFAOYSA-N
XLogP5.08
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.35
LogP ≤ 55.08
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-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17291003
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290637
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4720681
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209307
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055367
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718484
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 4722087
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215494
4-[2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292945
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine
CID 4720683
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17295188

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine (CID 4716407) is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine is CCOCCCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine?
The InChIKey is BSTVZEFSNJTOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrFNO3/c1-3-25-11-5-10-24-14-17-12-19(22)21(20(13-17)26-4-2)27-15-16-6-8-18(23)9-7-16/h6-9,12-13,24H,3-5,10-11,14-15H2,1-2H3.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine?
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine has a molecular weight of 440.35 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 4716407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).