2-[amino-[3-methyl-4-(piperidin-1-ylmethyl)pyrrol-1-yl]amino]-2-fluoroethanimine

C13H22FN5 — CID 123864266

IUPAC2-[amino-[3-methyl-4-(piperidin-1-ylmethyl)pyrrol-1-yl]amino]-2-fluoroethanimine
SMILES[H]/N=C/C(F)N(N)n1cc(C)c(CN2CCCCC2)c1
InChIInChI=1S/C13H22FN5/c1-11-8-18(19(16)13(14)7-15)10-12(11)9-17-5-3-2-4-6-17/h7-8,10,13,15H,2-6,9,16H2,1H3/b15-7+
InChIKeySXWQJDJXIFAJSI-VIZOYTHASA-N
MW267.35 g/mol
LogP1.54
Rot. Bonds5

About 2-[amino-[3-methyl-4-(piperidin-1-ylmethyl)pyrrol-1-yl]amino]-2-fluoroethanimine

2-[amino-[3-methyl-4-(piperidin-1-ylmethyl)pyrrol-1-yl]amino]-2-fluoroethanimine (PubChem CID 123864266) has the molecular formula C13H22FN5 and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[amino-[3-methyl-4-(piperidin-1-ylmethyl)pyrrol-1-yl]amino]-2-fluoroethanimine.

Molecular Properties

Compound Name2-[amino-[3-methyl-4-(piperidin-1-ylmethyl)pyrrol-1-yl]amino]-2-fluoroethanimine
PubChem CID123864266
Molecular FormulaC13H22FN5
Molecular Weight267.35 g/mol
Exact Mass267.19
IUPAC Name2-[amino-[3-methyl-4-(piperidin-1-ylmethyl)pyrrol-1-yl]amino]-2-fluoroethanimine
SMILES[H]/N=C/C(F)N(N)n1cc(C)c(CN2CCCCC2)c1
InChIInChI=1S/C13H22FN5/c1-11-8-18(19(16)13(14)7-15)10-12(11)9-17-5-3-2-4-6-17/h7-8,10,13,15H,2-6,9,16H2,1H3/b15-7+
InChIKeySXWQJDJXIFAJSI-VIZOYTHASA-N
XLogP1.54
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-[3-methyl-4-(piperidin-1-ylmethyl)pyrrol-1-yl]amino]-2-fluoroethanimine?
The IUPAC name of 2-[amino-[3-methyl-4-(piperidin-1-ylmethyl)pyrrol-1-yl]amino]-2-fluoroethanimine (CID 123864266) is 2-[amino-[3-methyl-4-(piperidin-1-ylmethyl)pyrrol-1-yl]amino]-2-fluoroethanimine.
What is the SMILES notation for 2-[amino-[3-methyl-4-(piperidin-1-ylmethyl)pyrrol-1-yl]amino]-2-fluoroethanimine?
The canonical SMILES for 2-[amino-[3-methyl-4-(piperidin-1-ylmethyl)pyrrol-1-yl]amino]-2-fluoroethanimine is [H]/N=C/C(F)N(N)n1cc(C)c(CN2CCCCC2)c1.
What is the InChIKey of 2-[amino-[3-methyl-4-(piperidin-1-ylmethyl)pyrrol-1-yl]amino]-2-fluoroethanimine?
The InChIKey is SXWQJDJXIFAJSI-VIZOYTHASA-N. The full InChI is InChI=1S/C13H22FN5/c1-11-8-18(19(16)13(14)7-15)10-12(11)9-17-5-3-2-4-6-17/h7-8,10,13,15H,2-6,9,16H2,1H3/b15-7+.
What are the key properties of 2-[amino-[3-methyl-4-(piperidin-1-ylmethyl)pyrrol-1-yl]amino]-2-fluoroethanimine?
2-[amino-[3-methyl-4-(piperidin-1-ylmethyl)pyrrol-1-yl]amino]-2-fluoroethanimine has a molecular weight of 267.35 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[3-methyl-4-(piperidin-1-ylmethyl)pyrrol-1-yl]amino]-2-fluoroethanimine is sourced from PubChem (CID 123864266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).