4-bromo-5-fluoro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,2-diamine

C12H17BrFN3O — CID 79083379

IUPAC4-bromo-5-fluoro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,2-diamine
SMILESCN1CCOC(CNc2cc(F)c(Br)cc2N)C1
InChIInChI=1S/C12H17BrFN3O/c1-17-2-3-18-8(7-17)6-16-12-5-10(14)9(13)4-11(12)15/h4-5,8,16H,2-3,6-7,15H2,1H3
InChIKeyGMVQQTMWAKHUIE-UHFFFAOYSA-N
MW318.19 g/mol
LogP1.91
Rot. Bonds3

About 4-bromo-5-fluoro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,2-diamine

4-bromo-5-fluoro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,2-diamine (PubChem CID 79083379) has the molecular formula C12H17BrFN3O and a molecular weight of 318.19 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,2-diamine
PubChem CID79083379
Molecular FormulaC12H17BrFN3O
Molecular Weight318.19 g/mol
Exact Mass317.05
IUPAC Name4-bromo-5-fluoro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,2-diamine
SMILESCN1CCOC(CNc2cc(F)c(Br)cc2N)C1
InChIInChI=1S/C12H17BrFN3O/c1-17-2-3-18-8(7-17)6-16-12-5-10(14)9(13)4-11(12)15/h4-5,8,16H,2-3,6-7,15H2,1H3
InChIKeyGMVQQTMWAKHUIE-UHFFFAOYSA-N
XLogP1.91
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4,6-difluoro-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172288
5-amino-6-[(4-methylmorpholin-2-yl)methylamino]-1,3-dihydroindol-2-one
CID 79082505
3,5-difluoro-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79171790
5-amino-4-bromo-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
CID 114625895
ethyl 3-amino-4-[(4-methylmorpholin-2-yl)methylamino]benzoate
CID 79072138
2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
CID 79034182
5-amino-2,3-difluoro-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
CID 79080372
2,6-dichloro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,4-diamine
CID 106890563
3-chloro-4-fluoro-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 83107478
N-[(4,5-dibromofuran-2-yl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 79083326
5-bromo-2-(2-ethylmorpholin-4-yl)-4-fluoroaniline
CID 66110707
4-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 79171600

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,2-diamine (CID 79083379) is 4-bromo-5-fluoro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,2-diamine is CN1CCOC(CNc2cc(F)c(Br)cc2N)C1.
What is the InChIKey of 4-bromo-5-fluoro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,2-diamine?
The InChIKey is GMVQQTMWAKHUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3O/c1-17-2-3-18-8(7-17)6-16-12-5-10(14)9(13)4-11(12)15/h4-5,8,16H,2-3,6-7,15H2,1H3.
What are the key properties of 4-bromo-5-fluoro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,2-diamine has a molecular weight of 318.19 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 79083379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).