N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine

C22H30BrNO2 — CID 66535078

IUPACN-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
SMILESCCCCCCNCc1cc(OC)c(OCc2cccc(C)c2)cc1Br
InChIInChI=1S/C22H30BrNO2/c1-4-5-6-7-11-24-15-19-13-21(25-3)22(14-20(19)23)26-16-18-10-8-9-17(2)12-18/h8-10,12-14,24H,4-7,11,15-16H2,1-3H3
InChIKeyMKQOYIMFVAMAON-UHFFFAOYSA-N
MW420.39 g/mol
LogP6.02
Rot. Bonds11

About N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine

N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine (PubChem CID 66535078) has the molecular formula C22H30BrNO2 and a molecular weight of 420.39 g/mol. Its IUPAC name is N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
PubChem CID66535078
Molecular FormulaC22H30BrNO2
Molecular Weight420.39 g/mol
Exact Mass419.15
IUPAC NameN-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
SMILESCCCCCCNCc1cc(OC)c(OCc2cccc(C)c2)cc1Br
InChIInChI=1S/C22H30BrNO2/c1-4-5-6-7-11-24-15-19-13-21(25-3)22(14-20(19)23)26-16-18-10-8-9-17(2)12-18/h8-10,12-14,24H,4-7,11,15-16H2,1-3H3
InChIKeyMKQOYIMFVAMAON-UHFFFAOYSA-N
XLogP6.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 56.02
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'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66538159
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine
CID 66535091
N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 4722820
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534332
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 66534972
N-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 39455732
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 66529172
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 66534993
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine
CID 66533757
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534876
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66529991
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66532674

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine?
The IUPAC name of N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine (CID 66535078) is N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine.
What is the SMILES notation for N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine?
The canonical SMILES for N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine is CCCCCCNCc1cc(OC)c(OCc2cccc(C)c2)cc1Br.
What is the InChIKey of N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine?
The InChIKey is MKQOYIMFVAMAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrNO2/c1-4-5-6-7-11-24-15-19-13-21(25-3)22(14-20(19)23)26-16-18-10-8-9-17(2)12-18/h8-10,12-14,24H,4-7,11,15-16H2,1-3H3.
What are the key properties of N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine?
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine has a molecular weight of 420.39 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine is sourced from PubChem (CID 66535078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).