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

C22H29BrFNO3 — CID 66534758

IUPACN-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
SMILESCCCCOCCCNCc1cc(OC)c(OCc2ccccc2F)cc1Br
InChIInChI=1S/C22H29BrFNO3/c1-3-4-11-27-12-7-10-25-15-18-13-21(26-2)22(14-19(18)23)28-16-17-8-5-6-9-20(17)24/h5-6,8-9,13-14,25H,3-4,7,10-12,15-16H2,1-2H3
InChIKeyBPVLJIMUDFBXJI-UHFFFAOYSA-N
MW454.38 g/mol
LogP5.47
Rot. Bonds13

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

N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine (PubChem CID 66534758) has the molecular formula C22H29BrFNO3 and a molecular weight of 454.38 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
PubChem CID66534758
Molecular FormulaC22H29BrFNO3
Molecular Weight454.38 g/mol
Exact Mass453.13
IUPAC NameN-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
SMILESCCCCOCCCNCc1cc(OC)c(OCc2ccccc2F)cc1Br
InChIInChI=1S/C22H29BrFNO3/c1-3-4-11-27-12-7-10-25-15-18-13-21(26-2)22(14-19(18)23)28-16-17-8-5-6-9-20(17)24/h5-6,8-9,13-14,25H,3-4,7,10-12,15-16H2,1-2H3
InChIKeyBPVLJIMUDFBXJI-UHFFFAOYSA-N
XLogP5.47
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.38
LogP ≤ 55.47
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-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
N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537888
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66532264
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534332
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66534663
5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol
CID 66533162
1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 66534802
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine
CID 66534705
3-butoxy-N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 17207951
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290632

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine?
The IUPAC name of N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine (CID 66534758) is N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine.
What is the SMILES notation for N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine?
The canonical SMILES for N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine is CCCCOCCCNCc1cc(OC)c(OCc2ccccc2F)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine?
The InChIKey is BPVLJIMUDFBXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrFNO3/c1-3-4-11-27-12-7-10-25-15-18-13-21(26-2)22(14-19(18)23)28-16-17-8-5-6-9-20(17)24/h5-6,8-9,13-14,25H,3-4,7,10-12,15-16H2,1-2H3.
What are the key properties of N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine?
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine has a molecular weight of 454.38 g/mol, XLogP of 5.47, 13 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-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine is sourced from PubChem (CID 66534758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).