N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine

C17H28BrNO2 — CID 43220769

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine
SMILESCCCCCCC(C)NCc1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C17H28BrNO2/c1-5-6-7-8-9-13(2)19-12-14-10-15(18)17(21-4)16(11-14)20-3/h10-11,13,19H,5-9,12H2,1-4H3
InChIKeyVBDXWGXKRKZJIU-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.91
Rot. Bonds10

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine (PubChem CID 43220769) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine
PubChem CID43220769
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine
SMILESCCCCCCC(C)NCc1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C17H28BrNO2/c1-5-6-7-8-9-13(2)19-12-14-10-15(18)17(21-4)16(11-14)20-3/h10-11,13,19H,5-9,12H2,1-4H3
InChIKeyVBDXWGXKRKZJIU-UHFFFAOYSA-N
XLogP4.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.91
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

(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine
CID 43220775
N-[(3,4-dimethoxyphenyl)methyl]octan-2-amine
CID 43085029
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine
CID 62732798
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211278
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463534
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103901641
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271022
N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine
CID 107890869
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61221739
(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 40726282
N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine
CID 43398788

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine (CID 43220769) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine is CCCCCCC(C)NCc1cc(Br)c(OC)c(OC)c1.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine?
The InChIKey is VBDXWGXKRKZJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-5-6-7-8-9-13(2)19-12-14-10-15(18)17(21-4)16(11-14)20-3/h10-11,13,19H,5-9,12H2,1-4H3.
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine has a molecular weight of 358.32 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine is sourced from PubChem (CID 43220769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).