4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile

C18H19FN2O2 — CID 109415963

IUPAC4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile
SMILESCN(Cc1ccccc1)CC(O)COc1ccc(C#N)c(F)c1
InChIInChI=1S/C18H19FN2O2/c1-21(11-14-5-3-2-4-6-14)12-16(22)13-23-17-8-7-15(10-20)18(19)9-17/h2-9,16,22H,11-13H2,1H3
InChIKeyLBBKDCCRYMUIEU-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.57
Rot. Bonds7

About 4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile

4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile (PubChem CID 109415963) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile
PubChem CID109415963
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile
SMILESCN(Cc1ccccc1)CC(O)COc1ccc(C#N)c(F)c1
InChIInChI=1S/C18H19FN2O2/c1-21(11-14-5-3-2-4-6-14)12-16(22)13-23-17-8-7-15(10-20)18(19)9-17/h2-9,16,22H,11-13H2,1H3
InChIKeyLBBKDCCRYMUIEU-UHFFFAOYSA-N
XLogP2.57
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile
CID 109416148
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
(2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 26323939
4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile
CID 51160367
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]benzamide
CID 109415224
4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile
CID 51160351
1-[(4-fluorophenyl)methyl-methylamino]-3-(4-phenyldiazenylphenoxy)propan-2-ol
CID 175691841
(2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 42342616
ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
CID 86931329
1-[benzyl(methyl)amino]-3-[4-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 72897099
1-[benzyl(methyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 117067141

Frequently Asked Questions

What is the IUPAC name of 4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile (CID 109415963) is 4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile is CN(Cc1ccccc1)CC(O)COc1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile?
The InChIKey is LBBKDCCRYMUIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-21(11-14-5-3-2-4-6-14)12-16(22)13-23-17-8-7-15(10-20)18(19)9-17/h2-9,16,22H,11-13H2,1H3.
What are the key properties of 4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile?
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile has a molecular weight of 314.36 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 109415963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).