N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine

C23H30BrClFNO2 — CID 66536578

IUPACN-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine
SMILESCCCCCCCCNCc1c(Br)ccc(OC)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H30BrClFNO2/c1-3-4-5-6-7-8-13-27-15-19-20(24)11-12-22(28-2)23(19)29-16-17-9-10-18(26)14-21(17)25/h9-12,14,27H,3-8,13,15-16H2,1-2H3
InChIKeyHFWXHMWQFMUTEI-UHFFFAOYSA-N
MW486.85 g/mol
LogP7.28
Rot. Bonds13

About N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine

N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine (PubChem CID 66536578) has the molecular formula C23H30BrClFNO2 and a molecular weight of 486.85 g/mol. Its IUPAC name is N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine.

Molecular Properties

Compound NameN-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine
PubChem CID66536578
Molecular FormulaC23H30BrClFNO2
Molecular Weight486.85 g/mol
Exact Mass485.11
IUPAC NameN-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine
SMILESCCCCCCCCNCc1c(Br)ccc(OC)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H30BrClFNO2/c1-3-4-5-6-7-8-13-27-15-19-20(24)11-12-22(28-2)23(19)29-16-17-9-10-18(26)14-21(17)25/h9-12,14,27H,3-8,13,15-16H2,1-2H3
InChIKeyHFWXHMWQFMUTEI-UHFFFAOYSA-N
XLogP7.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.85
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66536488
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66536519
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534876
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 66536502
3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66538549
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine
CID 4719476
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 66536990
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66530056
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66544149
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 4719461
2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
CID 66536557
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66538490

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine?
The IUPAC name of N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine (CID 66536578) is N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine.
What is the SMILES notation for N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine?
The canonical SMILES for N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine is CCCCCCCCNCc1c(Br)ccc(OC)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine?
The InChIKey is HFWXHMWQFMUTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrClFNO2/c1-3-4-5-6-7-8-13-27-15-19-20(24)11-12-22(28-2)23(19)29-16-17-9-10-18(26)14-21(17)25/h9-12,14,27H,3-8,13,15-16H2,1-2H3.
What are the key properties of N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine?
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine has a molecular weight of 486.85 g/mol, XLogP of 7.28, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine is sourced from PubChem (CID 66536578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).