5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol

C13H20BrFN2O — CID 107532538

IUPAC5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol
SMILESCN(CCCCCO)c1ccc(CN)c(Br)c1F
InChIInChI=1S/C13H20BrFN2O/c1-17(7-3-2-4-8-18)11-6-5-10(9-16)12(14)13(11)15/h5-6,18H,2-4,7-9,16H2,1H3
InChIKeyVDAVQJURTXDCFL-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.65
Rot. Bonds7

About 5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol

5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol (PubChem CID 107532538) has the molecular formula C13H20BrFN2O and a molecular weight of 319.22 g/mol. Its IUPAC name is 5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol.

Molecular Properties

Compound Name5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol
PubChem CID107532538
Molecular FormulaC13H20BrFN2O
Molecular Weight319.22 g/mol
Exact Mass318.07
IUPAC Name5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol
SMILESCN(CCCCCO)c1ccc(CN)c(Br)c1F
InChIInChI=1S/C13H20BrFN2O/c1-17(7-3-2-4-8-18)11-6-5-10(9-16)12(14)13(11)15/h5-6,18H,2-4,7-9,16H2,1H3
InChIKeyVDAVQJURTXDCFL-UHFFFAOYSA-N
XLogP2.65
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol 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

2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107536617
3-[4-(aminomethyl)-3-bromo-N-ethyl-2-fluoroanilino]propan-1-ol
CID 107532489
4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 107532417
5-[2-(aminomethyl)-N,4-dimethylanilino]pentan-1-ol
CID 114016676
4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(pyridin-4-ylmethyl)aniline
CID 107532176
4-(aminomethyl)-3-bromo-N-(cyclopentylmethyl)-2-fluoro-N-methylaniline
CID 107532385
4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]aniline
CID 107532166
2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 114230224
3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide
CID 107199792
4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
CID 107537764
4-(aminomethyl)-3-bromo-N-[(3-chlorophenyl)methyl]-2-fluoro-N-methylaniline
CID 107532224
2-[2-(aminomethyl)-5-bromo-N-methylanilino]ethanol
CID 60961571

Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol?
The IUPAC name of 5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol (CID 107532538) is 5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol.
What is the SMILES notation for 5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol?
The canonical SMILES for 5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol is CN(CCCCCO)c1ccc(CN)c(Br)c1F.
What is the InChIKey of 5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol?
The InChIKey is VDAVQJURTXDCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2O/c1-17(7-3-2-4-8-18)11-6-5-10(9-16)12(14)13(11)15/h5-6,18H,2-4,7-9,16H2,1H3.
What are the key properties of 5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol?
5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol has a molecular weight of 319.22 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol is sourced from PubChem (CID 107532538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).