5-[[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]methyl]-2-fluorobenzonitrile

C17H22FN3 — CID 107883167

IUPAC5-[[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CN(CC2CC2)CC2CCCN2)ccc1F
InChIInChI=1S/C17H22FN3/c18-17-6-5-14(8-15(17)9-19)11-21(10-13-3-4-13)12-16-2-1-7-20-16/h5-6,8,13,16,20H,1-4,7,10-12H2
InChIKeyBTYORICCPAJGBW-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.66
Rot. Bonds6

About 5-[[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]methyl]-2-fluorobenzonitrile

5-[[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]methyl]-2-fluorobenzonitrile (PubChem CID 107883167) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is 5-[[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]methyl]-2-fluorobenzonitrile
PubChem CID107883167
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name5-[[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CN(CC2CC2)CC2CCCN2)ccc1F
InChIInChI=1S/C17H22FN3/c18-17-6-5-14(8-15(17)9-19)11-21(10-13-3-4-13)12-16-2-1-7-20-16/h5-6,8,13,16,20H,1-4,7,10-12H2
InChIKeyBTYORICCPAJGBW-UHFFFAOYSA-N
XLogP2.66
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-N-[(3-fluoro-4-methylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)methanamine
CID 106604588
5-[[cyclobutylmethyl(ethyl)amino]methyl]-2-fluorobenzonitrile
CID 114012369
1-cyclopropyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)methanamine
CID 106604286
1-cyclopropyl-N-[(3,4-dichlorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)methanamine
CID 106604413
N-[(3-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-N-(pyrrolidin-2-ylmethyl)methanamine
CID 106616244
2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
CID 106792877
3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607931
3-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-5-fluorobenzonitrile
CID 106614926
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile
CID 103758489
3-[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]-5-fluorobenzonitrile
CID 106620098
2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile
CID 106632757
5-fluoro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
CID 106617979

Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]methyl]-2-fluorobenzonitrile (CID 107883167) is 5-[[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]methyl]-2-fluorobenzonitrile is N#Cc1cc(CN(CC2CC2)CC2CCCN2)ccc1F.
What is the InChIKey of 5-[[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]methyl]-2-fluorobenzonitrile?
The InChIKey is BTYORICCPAJGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3/c18-17-6-5-14(8-15(17)9-19)11-21(10-13-3-4-13)12-16-2-1-7-20-16/h5-6,8,13,16,20H,1-4,7,10-12H2.
What are the key properties of 5-[[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]methyl]-2-fluorobenzonitrile?
5-[[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]methyl]-2-fluorobenzonitrile has a molecular weight of 287.38 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107883167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).