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

C22H29BrClNO3 — CID 66534295

IUPACN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
SMILESCCCCOCCCNCc1cc(OC)c(OCc2ccccc2Cl)cc1Br
InChIInChI=1S/C22H29BrClNO3/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
InChIKeyPHXQSFHBQODOPI-UHFFFAOYSA-N
MW470.84 g/mol
LogP5.99
Rot. Bonds13

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

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine (PubChem CID 66534295) has the molecular formula C22H29BrClNO3 and a molecular weight of 470.84 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
PubChem CID66534295
Molecular FormulaC22H29BrClNO3
Molecular Weight470.84 g/mol
Exact Mass469.10
IUPAC NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
SMILESCCCCOCCCNCc1cc(OC)c(OCc2ccccc2Cl)cc1Br
InChIInChI=1S/C22H29BrClNO3/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
InChIKeyPHXQSFHBQODOPI-UHFFFAOYSA-N
XLogP5.99
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.84
LogP ≤ 55.99
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]heptan-1-amine
CID 66534332
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66534758
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66532777
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-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66534294
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534310
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66535724
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66532264
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 43220575
3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 17207701
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534876

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine?
The IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine (CID 66534295) is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine?
The canonical SMILES for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine is CCCCOCCCNCc1cc(OC)c(OCc2ccccc2Cl)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine?
The InChIKey is PHXQSFHBQODOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrClNO3/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-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine?
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine has a molecular weight of 470.84 g/mol, XLogP of 5.99, 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-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine is sourced from PubChem (CID 66534295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).