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

C17H28BrNO3 — CID 66534132

IUPACN-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine
SMILESCCCCOCCCNCc1cc(OCC)c(OC)cc1Br
InChIInChI=1S/C17H28BrNO3/c1-4-6-9-21-10-7-8-19-13-14-11-17(22-5-2)16(20-3)12-15(14)18/h11-12,19H,4-10,13H2,1-3H3
InChIKeyMFHZOBXBRUCFJF-UHFFFAOYSA-N
MW374.32 g/mol
LogP4.15
Rot. Bonds12

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

N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine (PubChem CID 66534132) has the molecular formula C17H28BrNO3 and a molecular weight of 374.32 g/mol. Its IUPAC name is N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine
PubChem CID66534132
Molecular FormulaC17H28BrNO3
Molecular Weight374.32 g/mol
Exact Mass373.13
IUPAC NameN-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine
SMILESCCCCOCCCNCc1cc(OCC)c(OC)cc1Br
InChIInChI=1S/C17H28BrNO3/c1-4-6-9-21-10-7-8-19-13-14-11-17(22-5-2)16(20-3)12-15(14)18/h11-12,19H,4-10,13H2,1-3H3
InChIKeyMFHZOBXBRUCFJF-UHFFFAOYSA-N
XLogP4.15
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 54.15
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-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66533789
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66532264
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43225544
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
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538298
2-[2-[(2-bromo-4,5-diethoxyphenyl)methylamino]ethoxy]ethanol
CID 66533831
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 60888177
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66533900
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 66534133

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine?
The IUPAC name of N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine (CID 66534132) is N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine?
The canonical SMILES for N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine is CCCCOCCCNCc1cc(OCC)c(OC)cc1Br.
What is the InChIKey of N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine?
The InChIKey is MFHZOBXBRUCFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO3/c1-4-6-9-21-10-7-8-19-13-14-11-17(22-5-2)16(20-3)12-15(14)18/h11-12,19H,4-10,13H2,1-3H3.
What are the key properties of N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine?
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine has a molecular weight of 374.32 g/mol, XLogP of 4.15, 12 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-methoxyphenyl)methyl]-3-butoxypropan-1-amine is sourced from PubChem (CID 66534132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).