N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine

C16H24F2N2 — CID 11536482

IUPACN-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCC(C)CN(Cc1ccc(F)cc1F)C[C@H]1CCNC1
InChIInChI=1S/C16H24F2N2/c1-12(2)9-20(10-13-5-6-19-8-13)11-14-3-4-15(17)7-16(14)18/h3-4,7,12-13,19H,5-6,8-11H2,1-2H3/t13-/m0/s1
InChIKeyQVBIVMMJLYYULF-ZDUSSCGKSA-N
MW282.38 g/mol
LogP3.03
Rot. Bonds6

About N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine

N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine (PubChem CID 11536482) has the molecular formula C16H24F2N2 and a molecular weight of 282.38 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine
PubChem CID11536482
Molecular FormulaC16H24F2N2
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC NameN-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCC(C)CN(Cc1ccc(F)cc1F)C[C@H]1CCNC1
InChIInChI=1S/C16H24F2N2/c1-12(2)9-20(10-13-5-6-19-8-13)11-14-3-4-15(17)7-16(14)18/h3-4,7,12-13,19H,5-6,8-11H2,1-2H3/t13-/m0/s1
InChIKeyQVBIVMMJLYYULF-ZDUSSCGKSA-N
XLogP3.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine (CID 11536482) is N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine is CC(C)CN(Cc1ccc(F)cc1F)C[C@H]1CCNC1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine?
The InChIKey is QVBIVMMJLYYULF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24F2N2/c1-12(2)9-20(10-13-5-6-19-8-13)11-14-3-4-15(17)7-16(14)18/h3-4,7,12-13,19H,5-6,8-11H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine?
N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine has a molecular weight of 282.38 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 11536482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).