3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile

C14H20FN3O — CID 106147485

IUPAC3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile
SMILESCN(C)CC(C)(O)CNCc1cccc(C#N)c1F
InChIInChI=1S/C14H20FN3O/c1-14(19,10-18(2)3)9-17-8-12-6-4-5-11(7-16)13(12)15/h4-6,17,19H,8-10H2,1-3H3
InChIKeyKWHWMQFGQVBXQN-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.10
Rot. Bonds6

About 3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile

3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile (PubChem CID 106147485) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile
PubChem CID106147485
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile
SMILESCN(C)CC(C)(O)CNCc1cccc(C#N)c1F
InChIInChI=1S/C14H20FN3O/c1-14(19,10-18(2)3)9-17-8-12-6-4-5-11(7-16)13(12)15/h4-6,17,19H,8-10H2,1-3H3
InChIKeyKWHWMQFGQVBXQN-UHFFFAOYSA-N
XLogP1.10
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile
CID 106246974
3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107114880
3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide
CID 106277183
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol
CID 103838999
1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol
CID 103838849
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649
1-(dimethylamino)-3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 103839019
2-fluoro-3-[[(2-methoxyphenyl)methylamino]methyl]benzonitrile
CID 107114339
2-fluoro-3-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107114810
2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 107114585

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile (CID 106147485) is 3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile is CN(C)CC(C)(O)CNCc1cccc(C#N)c1F.
What is the InChIKey of 3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile?
The InChIKey is KWHWMQFGQVBXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-14(19,10-18(2)3)9-17-8-12-6-4-5-11(7-16)13(12)15/h4-6,17,19H,8-10H2,1-3H3.
What are the key properties of 3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile?
3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile has a molecular weight of 265.33 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 106147485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).