5-fluoro-3-N-methyl-3-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,3-diamine

C13H20FN3 — CID 79304677

IUPAC5-fluoro-3-N-methyl-3-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,3-diamine
SMILESCN(CC1CCCN1C)c1cc(N)cc(F)c1
InChIInChI=1S/C13H20FN3/c1-16-5-3-4-12(16)9-17(2)13-7-10(14)6-11(15)8-13/h6-8,12H,3-5,9,15H2,1-2H3
InChIKeyBMWVBQRJJYMJGL-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.94
Rot. Bonds3

About 5-fluoro-3-N-methyl-3-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,3-diamine

5-fluoro-3-N-methyl-3-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,3-diamine (PubChem CID 79304677) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is 5-fluoro-3-N-methyl-3-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-fluoro-3-N-methyl-3-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,3-diamine
PubChem CID79304677
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name5-fluoro-3-N-methyl-3-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,3-diamine
SMILESCN(CC1CCCN1C)c1cc(N)cc(F)c1
InChIInChI=1S/C13H20FN3/c1-16-5-3-4-12(16)9-17(2)13-7-10(14)6-11(15)8-13/h6-8,12H,3-5,9,15H2,1-2H3
InChIKeyBMWVBQRJJYMJGL-UHFFFAOYSA-N
XLogP1.94
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-methyl-5-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 106531044
3-amino-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79303400
N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-4-(trifluoromethyl)aniline
CID 175854724
5-fluoro-3-N-methyl-3-N-(1-methylpiperidin-4-yl)benzene-1,3-diamine
CID 58997309
5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyridin-3-amine
CID 104531843
2-amino-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzamide
CID 79313258
4-N-methyl-4-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772433
N-methyl-N-[[(2S)-1-methylpiperidin-2-yl]methyl]aniline
CID 57253639
4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79319880
4-N-methyl-4-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidine-4,6-diamine
CID 80848122
2-amino-4-fluoro-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzamide
CID 79312535
4-amino-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoic acid
CID 79312601

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-N-methyl-3-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,3-diamine?
The IUPAC name of 5-fluoro-3-N-methyl-3-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,3-diamine (CID 79304677) is 5-fluoro-3-N-methyl-3-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 5-fluoro-3-N-methyl-3-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,3-diamine?
The canonical SMILES for 5-fluoro-3-N-methyl-3-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,3-diamine is CN(CC1CCCN1C)c1cc(N)cc(F)c1.
What is the InChIKey of 5-fluoro-3-N-methyl-3-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,3-diamine?
The InChIKey is BMWVBQRJJYMJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3/c1-16-5-3-4-12(16)9-17(2)13-7-10(14)6-11(15)8-13/h6-8,12H,3-5,9,15H2,1-2H3.
What are the key properties of 5-fluoro-3-N-methyl-3-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,3-diamine?
5-fluoro-3-N-methyl-3-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,3-diamine has a molecular weight of 237.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-N-methyl-3-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 79304677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).