3-fluoro-2-[3-[methyl(propan-2-yl)amino]propanimidoyl]aniline

C13H20FN3 — CID 176657809

IUPAC3-fluoro-2-[3-[methyl(propan-2-yl)amino]propanimidoyl]aniline
SMILES[H]/N=C(\CCN(C)C(C)C)c1c(N)cccc1F
InChIInChI=1S/C13H20FN3/c1-9(2)17(3)8-7-12(16)13-10(14)5-4-6-11(13)15/h4-6,9,16H,7-8,15H2,1-3H3/b16-12+
InChIKeySSNGZABCLAHMJA-FOWTUZBSSA-N
MW237.32 g/mol
LogP2.51
Rot. Bonds5

About 3-fluoro-2-[3-[methyl(propan-2-yl)amino]propanimidoyl]aniline

3-fluoro-2-[3-[methyl(propan-2-yl)amino]propanimidoyl]aniline (PubChem CID 176657809) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-fluoro-2-[3-[methyl(propan-2-yl)amino]propanimidoyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-[3-[methyl(propan-2-yl)amino]propanimidoyl]aniline
PubChem CID176657809
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name3-fluoro-2-[3-[methyl(propan-2-yl)amino]propanimidoyl]aniline
SMILES[H]/N=C(\CCN(C)C(C)C)c1c(N)cccc1F
InChIInChI=1S/C13H20FN3/c1-9(2)17(3)8-7-12(16)13-10(14)5-4-6-11(13)15/h4-6,9,16H,7-8,15H2,1-3H3/b16-12+
InChIKeySSNGZABCLAHMJA-FOWTUZBSSA-N
XLogP2.51
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[3-[methyl(propan-2-yl)amino]propanimidoyl]aniline?
The IUPAC name of 3-fluoro-2-[3-[methyl(propan-2-yl)amino]propanimidoyl]aniline (CID 176657809) is 3-fluoro-2-[3-[methyl(propan-2-yl)amino]propanimidoyl]aniline.
What is the SMILES notation for 3-fluoro-2-[3-[methyl(propan-2-yl)amino]propanimidoyl]aniline?
The canonical SMILES for 3-fluoro-2-[3-[methyl(propan-2-yl)amino]propanimidoyl]aniline is [H]/N=C(\CCN(C)C(C)C)c1c(N)cccc1F.
What is the InChIKey of 3-fluoro-2-[3-[methyl(propan-2-yl)amino]propanimidoyl]aniline?
The InChIKey is SSNGZABCLAHMJA-FOWTUZBSSA-N. The full InChI is InChI=1S/C13H20FN3/c1-9(2)17(3)8-7-12(16)13-10(14)5-4-6-11(13)15/h4-6,9,16H,7-8,15H2,1-3H3/b16-12+.
What are the key properties of 3-fluoro-2-[3-[methyl(propan-2-yl)amino]propanimidoyl]aniline?
3-fluoro-2-[3-[methyl(propan-2-yl)amino]propanimidoyl]aniline has a molecular weight of 237.32 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[3-[methyl(propan-2-yl)amino]propanimidoyl]aniline is sourced from PubChem (CID 176657809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).