3-(1-aminopropan-2-yloxymethyl)benzonitrile

C11H14N2O — CID 82352748

IUPAC3-(1-aminopropan-2-yloxymethyl)benzonitrile
SMILESCC(CN)OCc1cccc(C#N)c1
InChIInChI=1S/C11H14N2O/c1-9(6-12)14-8-11-4-2-3-10(5-11)7-13/h2-5,9H,6,8,12H2,1H3
InChIKeyFKFMLLRSJUPGOH-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.42
Rot. Bonds4

About 3-(1-aminopropan-2-yloxymethyl)benzonitrile

3-(1-aminopropan-2-yloxymethyl)benzonitrile (PubChem CID 82352748) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 3-(1-aminopropan-2-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name3-(1-aminopropan-2-yloxymethyl)benzonitrile
PubChem CID82352748
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name3-(1-aminopropan-2-yloxymethyl)benzonitrile
SMILESCC(CN)OCc1cccc(C#N)c1
InChIInChI=1S/C11H14N2O/c1-9(6-12)14-8-11-4-2-3-10(5-11)7-13/h2-5,9H,6,8,12H2,1H3
InChIKeyFKFMLLRSJUPGOH-UHFFFAOYSA-N
XLogP1.42
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-aminopropan-2-yloxy)benzonitrile
CID 82224541
3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile
CID 66275457
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-(2-methylpropyl)benzonitrile
CID 19024755
3-[amino(dideuterio)methyl]benzonitrile
CID 175940436
3-(2-aminobutoxymethyl)benzonitrile
CID 82352991
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile
CID 60908416
3-(2-fluoropropyl)benzonitrile
CID 117276196
(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983583
(3-cyanophenyl)methyl 2-phenoxypropanoate
CID 24671771

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminopropan-2-yloxymethyl)benzonitrile?
The IUPAC name of 3-(1-aminopropan-2-yloxymethyl)benzonitrile (CID 82352748) is 3-(1-aminopropan-2-yloxymethyl)benzonitrile.
What is the SMILES notation for 3-(1-aminopropan-2-yloxymethyl)benzonitrile?
The canonical SMILES for 3-(1-aminopropan-2-yloxymethyl)benzonitrile is CC(CN)OCc1cccc(C#N)c1.
What is the InChIKey of 3-(1-aminopropan-2-yloxymethyl)benzonitrile?
The InChIKey is FKFMLLRSJUPGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-9(6-12)14-8-11-4-2-3-10(5-11)7-13/h2-5,9H,6,8,12H2,1H3.
What are the key properties of 3-(1-aminopropan-2-yloxymethyl)benzonitrile?
3-(1-aminopropan-2-yloxymethyl)benzonitrile has a molecular weight of 190.25 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminopropan-2-yloxymethyl)benzonitrile is sourced from PubChem (CID 82352748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).