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

C20H24BrClFNO2 — CID 66536502

IUPACN-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
SMILESCCCCCNCc1c(Br)ccc(OC)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C20H24BrClFNO2/c1-3-4-5-11-24-12-14-16(21)9-10-19(25-2)20(14)26-13-15-17(22)7-6-8-18(15)23/h6-10,24H,3-5,11-13H2,1-2H3
InChIKeyOVTPKJALVXMXIA-UHFFFAOYSA-N
MW444.77 g/mol
LogP6.11
Rot. Bonds10

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

N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine (PubChem CID 66536502) has the molecular formula C20H24BrClFNO2 and a molecular weight of 444.77 g/mol. Its IUPAC name is N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine.

Molecular Properties

Compound NameN-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
PubChem CID66536502
Molecular FormulaC20H24BrClFNO2
Molecular Weight444.77 g/mol
Exact Mass443.07
IUPAC NameN-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
SMILESCCCCCNCc1c(Br)ccc(OC)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C20H24BrClFNO2/c1-3-4-5-11-24-12-14-16(21)9-10-19(25-2)20(14)26-13-15-17(22)7-6-8-18(15)23/h6-10,24H,3-5,11-13H2,1-2H3
InChIKeyOVTPKJALVXMXIA-UHFFFAOYSA-N
XLogP6.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.77
LogP ≤ 56.11
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-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66536988
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine
CID 66536578
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
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 66536990
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine
CID 66537363
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
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine
CID 66537434
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 66536445
6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxybenzaldehyde
CID 66529281

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine?
The IUPAC name of N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine (CID 66536502) is N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine.
What is the SMILES notation for N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine?
The canonical SMILES for N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine is CCCCCNCc1c(Br)ccc(OC)c1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine?
The InChIKey is OVTPKJALVXMXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClFNO2/c1-3-4-5-11-24-12-14-16(21)9-10-19(25-2)20(14)26-13-15-17(22)7-6-8-18(15)23/h6-10,24H,3-5,11-13H2,1-2H3.
What are the key properties of N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine?
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine has a molecular weight of 444.77 g/mol, XLogP of 6.11, 10 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-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine is sourced from PubChem (CID 66536502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).