4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile

C14H17FN2 — CID 63956998

IUPAC4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile
SMILESCCN(Cc1ccc(C#N)cc1F)CC1CC1
InChIInChI=1S/C14H17FN2/c1-2-17(9-11-3-4-11)10-13-6-5-12(8-16)7-14(13)15/h5-7,11H,2-4,9-10H2,1H3
InChIKeyUURSDTRHQPJZER-UHFFFAOYSA-N
MW232.30 g/mol
LogP2.93
Rot. Bonds5

About 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile

4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile (PubChem CID 63956998) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile
PubChem CID63956998
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile
SMILESCCN(Cc1ccc(C#N)cc1F)CC1CC1
InChIInChI=1S/C14H17FN2/c1-2-17(9-11-3-4-11)10-13-6-5-12(8-16)7-14(13)15/h5-7,11H,2-4,9-10H2,1H3
InChIKeyUURSDTRHQPJZER-UHFFFAOYSA-N
XLogP2.93
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 54948852
4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile
CID 47038993
4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62860429
4-[[cyclopropylmethyl(ethyl)amino]methyl]benzonitrile
CID 63957000
4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile
CID 60969380
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile
CID 78927351
3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106635989
4-[[cyclopentyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43213307
4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43409299
N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide
CID 36797986
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
4-[[ethyl-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]methyl]-3-fluorobenzonitrile
CID 47056002

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile (CID 63956998) is 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile is CCN(Cc1ccc(C#N)cc1F)CC1CC1.
What is the InChIKey of 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile?
The InChIKey is UURSDTRHQPJZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c1-2-17(9-11-3-4-11)10-13-6-5-12(8-16)7-14(13)15/h5-7,11H,2-4,9-10H2,1H3.
What are the key properties of 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile?
4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile has a molecular weight of 232.30 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 63956998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).