ethane;3-ethyl-6-[4-[[(2R)-2-fluorobutyl]amino]butyl]-N-methyl-1,2-dihydropyridin-2-amine;molecular hydrogen

C18H38FN3 — CID 176962600

IUPACethane;3-ethyl-6-[4-[[(2R)-2-fluorobutyl]amino]butyl]-N-methyl-1,2-dihydropyridin-2-amine;molecular hydrogen
SMILESCC.CCC1=CC=C(CCCCNC[C@H](F)CC)NC1NC.[H][H]
InChIInChI=1S/C16H30FN3.C2H6.H2/c1-4-13-9-10-15(20-16(13)18-3)8-6-7-11-19-12-14(17)5-2;1-2;/h9-10,14,16,18-20H,4-8,11-12H2,1-3H3;1-2H3;1H/t14-,16?;;/m1../s1
InChIKeyXROCXRFMJGQQLW-NBGRLMHLSA-N
MW315.52 g/mol
LogP4.14
Rot. Bonds10

About ethane;3-ethyl-6-[4-[[(2R)-2-fluorobutyl]amino]butyl]-N-methyl-1,2-dihydropyridin-2-amine;molecular hydrogen

ethane;3-ethyl-6-[4-[[(2R)-2-fluorobutyl]amino]butyl]-N-methyl-1,2-dihydropyridin-2-amine;molecular hydrogen (PubChem CID 176962600) has the molecular formula C18H38FN3 and a molecular weight of 315.52 g/mol. Its IUPAC name is ethane;3-ethyl-6-[4-[[(2R)-2-fluorobutyl]amino]butyl]-N-methyl-1,2-dihydropyridin-2-amine;molecular hydrogen.

Molecular Properties

Compound Nameethane;3-ethyl-6-[4-[[(2R)-2-fluorobutyl]amino]butyl]-N-methyl-1,2-dihydropyridin-2-amine;molecular hydrogen
PubChem CID176962600
Molecular FormulaC18H38FN3
Molecular Weight315.52 g/mol
Exact Mass315.30
IUPAC Nameethane;3-ethyl-6-[4-[[(2R)-2-fluorobutyl]amino]butyl]-N-methyl-1,2-dihydropyridin-2-amine;molecular hydrogen
SMILESCC.CCC1=CC=C(CCCCNC[C@H](F)CC)NC1NC.[H][H]
InChIInChI=1S/C16H30FN3.C2H6.H2/c1-4-13-9-10-15(20-16(13)18-3)8-6-7-11-19-12-14(17)5-2;1-2;/h9-10,14,16,18-20H,4-8,11-12H2,1-3H3;1-2H3;1H/t14-,16?;;/m1../s1
InChIKeyXROCXRFMJGQQLW-NBGRLMHLSA-N
XLogP4.14
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-6-[4-[[(2R)-2-fluorobutyl]amino]butyl]-N-methyl-1,2-dihydropyridin-2-amine;molecular hydrogen?
The IUPAC name of ethane;3-ethyl-6-[4-[[(2R)-2-fluorobutyl]amino]butyl]-N-methyl-1,2-dihydropyridin-2-amine;molecular hydrogen (CID 176962600) is ethane;3-ethyl-6-[4-[[(2R)-2-fluorobutyl]amino]butyl]-N-methyl-1,2-dihydropyridin-2-amine;molecular hydrogen.
What is the SMILES notation for ethane;3-ethyl-6-[4-[[(2R)-2-fluorobutyl]amino]butyl]-N-methyl-1,2-dihydropyridin-2-amine;molecular hydrogen?
The canonical SMILES for ethane;3-ethyl-6-[4-[[(2R)-2-fluorobutyl]amino]butyl]-N-methyl-1,2-dihydropyridin-2-amine;molecular hydrogen is CC.CCC1=CC=C(CCCCNC[C@H](F)CC)NC1NC.[H][H].
What is the InChIKey of ethane;3-ethyl-6-[4-[[(2R)-2-fluorobutyl]amino]butyl]-N-methyl-1,2-dihydropyridin-2-amine;molecular hydrogen?
The InChIKey is XROCXRFMJGQQLW-NBGRLMHLSA-N. The full InChI is InChI=1S/C16H30FN3.C2H6.H2/c1-4-13-9-10-15(20-16(13)18-3)8-6-7-11-19-12-14(17)5-2;1-2;/h9-10,14,16,18-20H,4-8,11-12H2,1-3H3;1-2H3;1H/t14-,16?;;/m1../s1.
What are the key properties of ethane;3-ethyl-6-[4-[[(2R)-2-fluorobutyl]amino]butyl]-N-methyl-1,2-dihydropyridin-2-amine;molecular hydrogen?
ethane;3-ethyl-6-[4-[[(2R)-2-fluorobutyl]amino]butyl]-N-methyl-1,2-dihydropyridin-2-amine;molecular hydrogen has a molecular weight of 315.52 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-6-[4-[[(2R)-2-fluorobutyl]amino]butyl]-N-methyl-1,2-dihydropyridin-2-amine;molecular hydrogen is sourced from PubChem (CID 176962600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).