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

C20H25BrFNO3 — CID 17209299

IUPACN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine
SMILESCCOc1cc(CNCCCOC)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C20H25BrFNO3/c1-3-25-19-12-16(13-23-9-4-10-24-2)11-18(21)20(19)26-14-15-5-7-17(22)8-6-15/h5-8,11-12,23H,3-4,9-10,13-14H2,1-2H3
InChIKeyVLMVTACLJLJCPS-UHFFFAOYSA-N
MW426.33 g/mol
LogP4.69
Rot. Bonds11

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

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine (PubChem CID 17209299) has the molecular formula C20H25BrFNO3 and a molecular weight of 426.33 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine
PubChem CID17209299
Molecular FormulaC20H25BrFNO3
Molecular Weight426.33 g/mol
Exact Mass425.10
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine
SMILESCCOc1cc(CNCCCOC)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C20H25BrFNO3/c1-3-25-19-12-16(13-23-9-4-10-24-2)11-18(21)20(19)26-14-15-5-7-17(22)8-6-15/h5-8,11-12,23H,3-4,9-10,13-14H2,1-2H3
InChIKeyVLMVTACLJLJCPS-UHFFFAOYSA-N
XLogP4.69
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine
CID 4716407
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209307
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17291003
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4720681
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
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209331
4-[2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292945
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]-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-methoxypropan-1-amine?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine (CID 17209299) is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine is CCOc1cc(CNCCCOC)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine?
The InChIKey is VLMVTACLJLJCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrFNO3/c1-3-25-19-12-16(13-23-9-4-10-24-2)11-18(21)20(19)26-14-15-5-7-17(22)8-6-15/h5-8,11-12,23H,3-4,9-10,13-14H2,1-2H3.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine?
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine has a molecular weight of 426.33 g/mol, XLogP of 4.69, 11 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-methoxypropan-1-amine is sourced from PubChem (CID 17209299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).