2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile

C15H22FN3 — CID 79661502

IUPAC2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile
SMILESCCN(Cc1cc(F)ccc1C#N)CC(C)(C)CN
InChIInChI=1S/C15H22FN3/c1-4-19(11-15(2,3)10-18)9-13-7-14(16)6-5-12(13)8-17/h5-7H,4,9-11,18H2,1-3H3
InChIKeyNJVYPFJPGFVFCB-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.50
Rot. Bonds6

About 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile

2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile (PubChem CID 79661502) has the molecular formula C15H22FN3 and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile
PubChem CID79661502
Molecular FormulaC15H22FN3
Molecular Weight263.36 g/mol
Exact Mass263.18
IUPAC Name2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile
SMILESCCN(Cc1cc(F)ccc1C#N)CC(C)(C)CN
InChIInChI=1S/C15H22FN3/c1-4-19(11-15(2,3)10-18)9-13-7-14(16)6-5-12(13)8-17/h5-7H,4,9-11,18H2,1-3H3
InChIKeyNJVYPFJPGFVFCB-UHFFFAOYSA-N
XLogP2.50
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[(2,4-difluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79660658
2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760707
2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760548
N'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79660769
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
N'-ethyl-2,2-dimethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine
CID 79662487
N'-[(2,4-dimethoxyphenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79660663
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol
CID 79660939
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760632
2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile
CID 106632757
2-[(2-cyano-5-fluorophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 103760678

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile (CID 79661502) is 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile is CCN(Cc1cc(F)ccc1C#N)CC(C)(C)CN.
What is the InChIKey of 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile?
The InChIKey is NJVYPFJPGFVFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3/c1-4-19(11-15(2,3)10-18)9-13-7-14(16)6-5-12(13)8-17/h5-7H,4,9-11,18H2,1-3H3.
What are the key properties of 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile?
2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile has a molecular weight of 263.36 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 79661502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).