N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine

C17H28BrNO2 — CID 66537434

IUPACN-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine
SMILESCCCCCCCCNCc1c(Br)ccc(OC)c1OC
InChIInChI=1S/C17H28BrNO2/c1-4-5-6-7-8-9-12-19-13-14-15(18)10-11-16(20-2)17(14)21-3/h10-11,19H,4-9,12-13H2,1-3H3
InChIKeyQZOUJRKNYHNPFN-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.92
Rot. Bonds11

About N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine

N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine (PubChem CID 66537434) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine.

Molecular Properties

Compound NameN-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine
PubChem CID66537434
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC NameN-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine
SMILESCCCCCCCCNCc1c(Br)ccc(OC)c1OC
InChIInChI=1S/C17H28BrNO2/c1-4-5-6-7-8-9-12-19-13-14-15(18)10-11-16(20-2)17(14)21-3/h10-11,19H,4-9,12-13H2,1-3H3
InChIKeyQZOUJRKNYHNPFN-UHFFFAOYSA-N
XLogP4.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine
CID 66537363
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]butan-1-amine
CID 66537181
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538948
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 66537297
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 66536990
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine
CID 66536578
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 66536502
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66537318
2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol
CID 66537178
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 66539002
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 66537474
5-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]pentan-1-ol
CID 66535944

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine?
The IUPAC name of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine (CID 66537434) is N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine.
What is the SMILES notation for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine?
The canonical SMILES for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine is CCCCCCCCNCc1c(Br)ccc(OC)c1OC.
What is the InChIKey of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine?
The InChIKey is QZOUJRKNYHNPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-4-5-6-7-8-9-12-19-13-14-15(18)10-11-16(20-2)17(14)21-3/h10-11,19H,4-9,12-13H2,1-3H3.
What are the key properties of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine?
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine has a molecular weight of 358.32 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine is sourced from PubChem (CID 66537434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).