5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluoro-2-methoxybenzonitrile

C14H18FN3O — CID 117412655

IUPAC5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluoro-2-methoxybenzonitrile
SMILESCOc1c(F)cc(C2CC(CN)CN2C)cc1C#N
InChIInChI=1S/C14H18FN3O/c1-18-8-9(6-16)3-13(18)10-4-11(7-17)14(19-2)12(15)5-10/h4-5,9,13H,3,6,8,16H2,1-2H3
InChIKeyDIHKKFQSRLFIFF-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.66
Rot. Bonds3

About 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluoro-2-methoxybenzonitrile

5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluoro-2-methoxybenzonitrile (PubChem CID 117412655) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluoro-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluoro-2-methoxybenzonitrile
PubChem CID117412655
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluoro-2-methoxybenzonitrile
SMILESCOc1c(F)cc(C2CC(CN)CN2C)cc1C#N
InChIInChI=1S/C14H18FN3O/c1-18-8-9(6-16)3-13(18)10-4-11(7-17)14(19-2)12(15)5-10/h4-5,9,13H,3,6,8,16H2,1-2H3
InChIKeyDIHKKFQSRLFIFF-UHFFFAOYSA-N
XLogP1.66
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluoro-2-methoxybenzonitrile?
The IUPAC name of 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluoro-2-methoxybenzonitrile (CID 117412655) is 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluoro-2-methoxybenzonitrile.
What is the SMILES notation for 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluoro-2-methoxybenzonitrile?
The canonical SMILES for 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluoro-2-methoxybenzonitrile is COc1c(F)cc(C2CC(CN)CN2C)cc1C#N.
What is the InChIKey of 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluoro-2-methoxybenzonitrile?
The InChIKey is DIHKKFQSRLFIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-18-8-9(6-16)3-13(18)10-4-11(7-17)14(19-2)12(15)5-10/h4-5,9,13H,3,6,8,16H2,1-2H3.
What are the key properties of 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluoro-2-methoxybenzonitrile?
5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluoro-2-methoxybenzonitrile has a molecular weight of 263.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluoro-2-methoxybenzonitrile is sourced from PubChem (CID 117412655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).