N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine

C23H32BrNO3 — CID 66532264

IUPACN-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine
SMILESCCCCOCCCNCc1cc(OCC)c(OCc2ccccc2)cc1Br
InChIInChI=1S/C23H32BrNO3/c1-3-5-13-26-14-9-12-25-17-20-15-22(27-4-2)23(16-21(20)24)28-18-19-10-7-6-8-11-19/h6-8,10-11,15-16,25H,3-5,9,12-14,17-18H2,1-2H3
InChIKeyWAYQHYMCDFPGKJ-UHFFFAOYSA-N
MW450.42 g/mol
LogP5.72
Rot. Bonds14

About N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine

N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine (PubChem CID 66532264) has the molecular formula C23H32BrNO3 and a molecular weight of 450.42 g/mol. Its IUPAC name is N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine
PubChem CID66532264
Molecular FormulaC23H32BrNO3
Molecular Weight450.42 g/mol
Exact Mass449.16
IUPAC NameN-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine
SMILESCCCCOCCCNCc1cc(OCC)c(OCc2ccccc2)cc1Br
InChIInChI=1S/C23H32BrNO3/c1-3-5-13-26-14-9-12-25-17-20-15-22(27-4-2)23(16-21(20)24)28-18-19-10-7-6-8-11-19/h6-8,10-11,15-16,25H,3-5,9,12-14,17-18H2,1-2H3
InChIKeyWAYQHYMCDFPGKJ-UHFFFAOYSA-N
XLogP5.72
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 55.72
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-ethoxy-5-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66535689
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66534132
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
CID 66532238
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66533789
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66534295
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66534758
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66532674
3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66530665
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66532263
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 66530681
N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537948
3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 66537940

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine?
The IUPAC name of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine (CID 66532264) is N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine?
The canonical SMILES for N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine is CCCCOCCCNCc1cc(OCC)c(OCc2ccccc2)cc1Br.
What is the InChIKey of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine?
The InChIKey is WAYQHYMCDFPGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrNO3/c1-3-5-13-26-14-9-12-25-17-20-15-22(27-4-2)23(16-21(20)24)28-18-19-10-7-6-8-11-19/h6-8,10-11,15-16,25H,3-5,9,12-14,17-18H2,1-2H3.
What are the key properties of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine?
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine has a molecular weight of 450.42 g/mol, XLogP of 5.72, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine is sourced from PubChem (CID 66532264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).