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

C19H32BrNO3 — CID 66533789

IUPACN-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine
SMILESCCCCOCCCNCc1cc(OCC)c(OC(C)C)cc1Br
InChIInChI=1S/C19H32BrNO3/c1-5-7-10-22-11-8-9-21-14-16-12-18(23-6-2)19(13-17(16)20)24-15(3)4/h12-13,15,21H,5-11,14H2,1-4H3
InChIKeyFSFQCEWVYVSSGB-UHFFFAOYSA-N
MW402.37 g/mol
LogP4.93
Rot. Bonds13

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

N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine (PubChem CID 66533789) has the molecular formula C19H32BrNO3 and a molecular weight of 402.37 g/mol. Its IUPAC name is N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine
PubChem CID66533789
Molecular FormulaC19H32BrNO3
Molecular Weight402.37 g/mol
Exact Mass401.16
IUPAC NameN-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine
SMILESCCCCOCCCNCc1cc(OCC)c(OC(C)C)cc1Br
InChIInChI=1S/C19H32BrNO3/c1-5-7-10-22-11-8-9-21-14-16-12-18(23-6-2)19(13-17(16)20)24-15(3)4/h12-13,15,21H,5-11,14H2,1-4H3
InChIKeyFSFQCEWVYVSSGB-UHFFFAOYSA-N
XLogP4.93
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.93
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-[3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol
CID 66538402
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 66525625
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66532264
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 66533835
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine
CID 66535665
1-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-methylmethanamine
CID 66533821
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 66533939
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 66533927
2-[2-[(2-bromo-4,5-diethoxyphenyl)methylamino]ethoxy]ethanol
CID 66533831
N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 66538110

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine?
The IUPAC name of N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine (CID 66533789) is N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine?
The canonical SMILES for N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine is CCCCOCCCNCc1cc(OCC)c(OC(C)C)cc1Br.
What is the InChIKey of N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine?
The InChIKey is FSFQCEWVYVSSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BrNO3/c1-5-7-10-22-11-8-9-21-14-16-12-18(23-6-2)19(13-17(16)20)24-15(3)4/h12-13,15,21H,5-11,14H2,1-4H3.
What are the key properties of N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine?
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine has a molecular weight of 402.37 g/mol, XLogP of 4.93, 13 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-propan-2-yloxyphenyl)methyl]-3-butoxypropan-1-amine is sourced from PubChem (CID 66533789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).