3-[1-(aminomethyl)-5,7-difluoro-1,3-dihydroisoindol-2-yl]-N,N-diethylpropan-1-amine

C16H25F2N3 — CID 82545086

IUPAC3-[1-(aminomethyl)-5,7-difluoro-1,3-dihydroisoindol-2-yl]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCN1Cc2cc(F)cc(F)c2C1CN
InChIInChI=1S/C16H25F2N3/c1-3-20(4-2)6-5-7-21-11-12-8-13(17)9-14(18)16(12)15(21)10-19/h8-9,15H,3-7,10-11,19H2,1-2H3
InChIKeyHTXAUMNQGDHCIJ-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.51
Rot. Bonds7

About 3-[1-(aminomethyl)-5,7-difluoro-1,3-dihydroisoindol-2-yl]-N,N-diethylpropan-1-amine

3-[1-(aminomethyl)-5,7-difluoro-1,3-dihydroisoindol-2-yl]-N,N-diethylpropan-1-amine (PubChem CID 82545086) has the molecular formula C16H25F2N3 and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-5,7-difluoro-1,3-dihydroisoindol-2-yl]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(aminomethyl)-5,7-difluoro-1,3-dihydroisoindol-2-yl]-N,N-diethylpropan-1-amine
PubChem CID82545086
Molecular FormulaC16H25F2N3
Molecular Weight297.39 g/mol
Exact Mass297.20
IUPAC Name3-[1-(aminomethyl)-5,7-difluoro-1,3-dihydroisoindol-2-yl]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCN1Cc2cc(F)cc(F)c2C1CN
InChIInChI=1S/C16H25F2N3/c1-3-20(4-2)6-5-7-21-11-12-8-13(17)9-14(18)16(12)15(21)10-19/h8-9,15H,3-7,10-11,19H2,1-2H3
InChIKeyHTXAUMNQGDHCIJ-UHFFFAOYSA-N
XLogP2.51
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)-5,7-difluoro-1,3-dihydroisoindol-2-yl]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[1-(aminomethyl)-5,7-difluoro-1,3-dihydroisoindol-2-yl]-N,N-diethylpropan-1-amine (CID 82545086) is 3-[1-(aminomethyl)-5,7-difluoro-1,3-dihydroisoindol-2-yl]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[1-(aminomethyl)-5,7-difluoro-1,3-dihydroisoindol-2-yl]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[1-(aminomethyl)-5,7-difluoro-1,3-dihydroisoindol-2-yl]-N,N-diethylpropan-1-amine is CCN(CC)CCCN1Cc2cc(F)cc(F)c2C1CN.
What is the InChIKey of 3-[1-(aminomethyl)-5,7-difluoro-1,3-dihydroisoindol-2-yl]-N,N-diethylpropan-1-amine?
The InChIKey is HTXAUMNQGDHCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3/c1-3-20(4-2)6-5-7-21-11-12-8-13(17)9-14(18)16(12)15(21)10-19/h8-9,15H,3-7,10-11,19H2,1-2H3.
What are the key properties of 3-[1-(aminomethyl)-5,7-difluoro-1,3-dihydroisoindol-2-yl]-N,N-diethylpropan-1-amine?
3-[1-(aminomethyl)-5,7-difluoro-1,3-dihydroisoindol-2-yl]-N,N-diethylpropan-1-amine has a molecular weight of 297.39 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)-5,7-difluoro-1,3-dihydroisoindol-2-yl]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 82545086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).