N-ethyl-2-[1-(2-fluoroethyl)-3-methylpyrrolidin-3-yl]-2-methyl-N-(3-methylbutyl)heptan-4-amine

C22H45FN2 — CID 135243020

IUPACN-ethyl-2-[1-(2-fluoroethyl)-3-methylpyrrolidin-3-yl]-2-methyl-N-(3-methylbutyl)heptan-4-amine
SMILESCCCC(CC(C)(C)C1(C)CCN(CCF)C1)N(CC)CCC(C)C
InChIInChI=1S/C22H45FN2/c1-8-10-20(25(9-2)14-11-19(3)4)17-21(5,6)22(7)12-15-24(18-22)16-13-23/h19-20H,8-18H2,1-7H3
InChIKeyDSLJRQHAYMOPTN-UHFFFAOYSA-N
MW356.61 g/mol
LogP5.62
Rot. Bonds12

About N-ethyl-2-[1-(2-fluoroethyl)-3-methylpyrrolidin-3-yl]-2-methyl-N-(3-methylbutyl)heptan-4-amine

N-ethyl-2-[1-(2-fluoroethyl)-3-methylpyrrolidin-3-yl]-2-methyl-N-(3-methylbutyl)heptan-4-amine (PubChem CID 135243020) has the molecular formula C22H45FN2 and a molecular weight of 356.61 g/mol. Its IUPAC name is N-ethyl-2-[1-(2-fluoroethyl)-3-methylpyrrolidin-3-yl]-2-methyl-N-(3-methylbutyl)heptan-4-amine.

Molecular Properties

Compound NameN-ethyl-2-[1-(2-fluoroethyl)-3-methylpyrrolidin-3-yl]-2-methyl-N-(3-methylbutyl)heptan-4-amine
PubChem CID135243020
Molecular FormulaC22H45FN2
Molecular Weight356.61 g/mol
Exact Mass356.36
IUPAC NameN-ethyl-2-[1-(2-fluoroethyl)-3-methylpyrrolidin-3-yl]-2-methyl-N-(3-methylbutyl)heptan-4-amine
SMILESCCCC(CC(C)(C)C1(C)CCN(CCF)C1)N(CC)CCC(C)C
InChIInChI=1S/C22H45FN2/c1-8-10-20(25(9-2)14-11-19(3)4)17-21(5,6)22(7)12-15-24(18-22)16-13-23/h19-20H,8-18H2,1-7H3
InChIKeyDSLJRQHAYMOPTN-UHFFFAOYSA-N
XLogP5.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.61
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[1-(2-fluoroethyl)-3-methylpyrrolidin-3-yl]-2-methyl-N-(3-methylbutyl)heptan-4-amine?
The IUPAC name of N-ethyl-2-[1-(2-fluoroethyl)-3-methylpyrrolidin-3-yl]-2-methyl-N-(3-methylbutyl)heptan-4-amine (CID 135243020) is N-ethyl-2-[1-(2-fluoroethyl)-3-methylpyrrolidin-3-yl]-2-methyl-N-(3-methylbutyl)heptan-4-amine.
What is the SMILES notation for N-ethyl-2-[1-(2-fluoroethyl)-3-methylpyrrolidin-3-yl]-2-methyl-N-(3-methylbutyl)heptan-4-amine?
The canonical SMILES for N-ethyl-2-[1-(2-fluoroethyl)-3-methylpyrrolidin-3-yl]-2-methyl-N-(3-methylbutyl)heptan-4-amine is CCCC(CC(C)(C)C1(C)CCN(CCF)C1)N(CC)CCC(C)C.
What is the InChIKey of N-ethyl-2-[1-(2-fluoroethyl)-3-methylpyrrolidin-3-yl]-2-methyl-N-(3-methylbutyl)heptan-4-amine?
The InChIKey is DSLJRQHAYMOPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45FN2/c1-8-10-20(25(9-2)14-11-19(3)4)17-21(5,6)22(7)12-15-24(18-22)16-13-23/h19-20H,8-18H2,1-7H3.
What are the key properties of N-ethyl-2-[1-(2-fluoroethyl)-3-methylpyrrolidin-3-yl]-2-methyl-N-(3-methylbutyl)heptan-4-amine?
N-ethyl-2-[1-(2-fluoroethyl)-3-methylpyrrolidin-3-yl]-2-methyl-N-(3-methylbutyl)heptan-4-amine has a molecular weight of 356.61 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[1-(2-fluoroethyl)-3-methylpyrrolidin-3-yl]-2-methyl-N-(3-methylbutyl)heptan-4-amine is sourced from PubChem (CID 135243020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).