1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine

C17H28BrNO — CID 115960948

IUPAC1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine
SMILESCCCCCCCCOc1c(C)cc(Br)cc1CNC
InChIInChI=1S/C17H28BrNO/c1-4-5-6-7-8-9-10-20-17-14(2)11-16(18)12-15(17)13-19-3/h11-12,19H,4-10,13H2,1-3H3
InChIKeyFMFJKFJGGYQFGA-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.22
Rot. Bonds10

About 1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine

1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine (PubChem CID 115960948) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine
PubChem CID115960948
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine
SMILESCCCCCCCCOc1c(C)cc(Br)cc1CNC
InChIInChI=1S/C17H28BrNO/c1-4-5-6-7-8-9-10-20-17-14(2)11-16(18)12-15(17)13-19-3/h11-12,19H,4-10,13H2,1-3H3
InChIKeyFMFJKFJGGYQFGA-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine 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

1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
CID 104647188
5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile
CID 112620091
5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene
CID 112621183
(5-bromo-2-hexoxy-3-methylphenyl)methanamine
CID 112619692
4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
CID 112620093
5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
CID 112621234
1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine
CID 112619968
2-(5-bromo-2-hexoxy-3-methylphenyl)ethanamine
CID 112621515
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine
CID 103409144
1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine
CID 115960998
1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine
CID 114471749
1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine?
The IUPAC name of 1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine (CID 115960948) is 1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine is CCCCCCCCOc1c(C)cc(Br)cc1CNC.
What is the InChIKey of 1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine?
The InChIKey is FMFJKFJGGYQFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-4-5-6-7-8-9-10-20-17-14(2)11-16(18)12-15(17)13-19-3/h11-12,19H,4-10,13H2,1-3H3.
What are the key properties of 1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine?
1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine has a molecular weight of 342.32 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 115960948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).