N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine

C20H25BrClNO3 — CID 66532777

IUPACN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
SMILESCCOc1cc(CNCCCOC)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C20H25BrClNO3/c1-3-25-19-11-16(13-23-9-6-10-24-2)17(21)12-20(19)26-14-15-7-4-5-8-18(15)22/h4-5,7-8,11-12,23H,3,6,9-10,13-14H2,1-2H3
InChIKeySFEPBUUZDDTRBC-UHFFFAOYSA-N
MW442.78 g/mol
LogP5.21
Rot. Bonds11

About N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine (PubChem CID 66532777) has the molecular formula C20H25BrClNO3 and a molecular weight of 442.78 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
PubChem CID66532777
Molecular FormulaC20H25BrClNO3
Molecular Weight442.78 g/mol
Exact Mass441.07
IUPAC NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
SMILESCCOc1cc(CNCCCOC)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C20H25BrClNO3/c1-3-25-19-11-16(13-23-9-6-10-24-2)17(21)12-20(19)26-14-15-7-4-5-8-18(15)22/h4-5,7-8,11-12,23H,3,6,9-10,13-14H2,1-2H3
InChIKeySFEPBUUZDDTRBC-UHFFFAOYSA-N
XLogP5.21
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.78
LogP ≤ 55.21
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-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66534295
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methoxyethanamine
CID 66531260
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534332
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66535724
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66533313
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66531776
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66533236
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66534294
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542093
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66532788
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
CID 66542051
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66532640

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine (CID 66532777) is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine is CCOc1cc(CNCCCOC)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine?
The InChIKey is SFEPBUUZDDTRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrClNO3/c1-3-25-19-11-16(13-23-9-6-10-24-2)17(21)12-20(19)26-14-15-7-4-5-8-18(15)22/h4-5,7-8,11-12,23H,3,6,9-10,13-14H2,1-2H3.
What are the key properties of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine?
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine has a molecular weight of 442.78 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 66532777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).