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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Related Compounds

2-(4-Methoxyphenyl)-2-(pyrrolidin-1-yl)ethan-1-amine
CID 3158581
1-(1-ethylpyrrolidin-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]methanamine
CID 53508722
2-(4-Methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile
CID 85813
3-[[[1-(4-Methoxyphenyl)-2-methylpropyl]amino]methyl]benzonitrile
CID 45859113
3-[[[Cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]benzonitrile
CID 56810829
(2-[2-(4-Methoxyphenyl)pyrrolidin-1-YL]ethyl)amine
CID 44116797
2-(4-Methoxyphenyl)-1-methylpyrrolidine-2-carbonitrile
CID 12827589
2-(3-Fluoro-4-methoxyphenyl)pyrrolidine
CID 62919366
5-(4-Methoxyphenyl)-2,2-dimethylpyrrolidine
CID 117272286
N-[(4-methoxy-3-methylphenyl)methyl]cyclopentanamine
CID 791981
2-(4-Methoxyphenyl)-5-methylpyrrolidine
CID 83636943
N-[(3-cyanophenyl)-(4-methoxyphenyl)methyl]-N-[1-(3,4-difluorophenyl)ethyl]amine
CID 18334213

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).