N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine

C19H22BrClFNO3 — CID 66536988

IUPACN-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1c(Br)ccc(OC)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C19H22BrClFNO3/c1-24-10-4-9-23-11-13-15(20)7-8-18(25-2)19(13)26-12-14-16(21)5-3-6-17(14)22/h3,5-8,23H,4,9-12H2,1-2H3
InChIKeyLRYOYKZLGPBKFM-UHFFFAOYSA-N
MW446.74 g/mol
LogP4.96
Rot. Bonds10

About N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine

N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine (PubChem CID 66536988) has the molecular formula C19H22BrClFNO3 and a molecular weight of 446.74 g/mol. Its IUPAC name is N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine
PubChem CID66536988
Molecular FormulaC19H22BrClFNO3
Molecular Weight446.74 g/mol
Exact Mass445.05
IUPAC NameN-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1c(Br)ccc(OC)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C19H22BrClFNO3/c1-24-10-4-9-23-11-13-15(20)7-8-18(25-2)19(13)26-12-14-16(21)5-3-6-17(14)22/h3,5-8,23H,4,9-12H2,1-2H3
InChIKeyLRYOYKZLGPBKFM-UHFFFAOYSA-N
XLogP4.96
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.74
LogP ≤ 54.96
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-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 66536502
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66536113
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538452
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-2-amine
CID 66537107
4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 66537037
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 66535982
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine
CID 66537056
6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxybenzaldehyde
CID 66529281
N-[4-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]acetamide
CID 66543586
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 66536445
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66536488
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66536600

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine (CID 66536988) is N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine is COCCCNCc1c(Br)ccc(OC)c1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine?
The InChIKey is LRYOYKZLGPBKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrClFNO3/c1-24-10-4-9-23-11-13-15(20)7-8-18(25-2)19(13)26-12-14-16(21)5-3-6-17(14)22/h3,5-8,23H,4,9-12H2,1-2H3.
What are the key properties of N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine?
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine has a molecular weight of 446.74 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 66536988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).