3-(2-aminobutoxymethyl)benzonitrile

C12H16N2O — CID 82352991

IUPAC3-(2-aminobutoxymethyl)benzonitrile
SMILESCCC(N)COCc1cccc(C#N)c1
InChIInChI=1S/C12H16N2O/c1-2-12(14)9-15-8-11-5-3-4-10(6-11)7-13/h3-6,12H,2,8-9,14H2,1H3
InChIKeyNOYWLDLQVSKEBN-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.81
Rot. Bonds5

About 3-(2-aminobutoxymethyl)benzonitrile

3-(2-aminobutoxymethyl)benzonitrile (PubChem CID 82352991) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-(2-aminobutoxymethyl)benzonitrile.

Molecular Properties

Compound Name3-(2-aminobutoxymethyl)benzonitrile
PubChem CID82352991
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-(2-aminobutoxymethyl)benzonitrile
SMILESCCC(N)COCc1cccc(C#N)c1
InChIInChI=1S/C12H16N2O/c1-2-12(14)9-15-8-11-5-3-4-10(6-11)7-13/h3-6,12H,2,8-9,14H2,1H3
InChIKeyNOYWLDLQVSKEBN-UHFFFAOYSA-N
XLogP1.81
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(3-methylphenyl)methoxy]butan-2-amine
CID 97057916
3-(2-aminobutoxymethyl)aniline
CID 57007296
3-[(2-amino-2-methylbutoxy)methyl]benzonitrile
CID 64574024
3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60878628
3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile
CID 57048018
3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60879214
3-(methylaminomethoxymethyl)benzonitrile
CID 175011746
3-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81188233
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
(2R)-1-[(3,4-dimethylphenyl)methoxy]butan-2-amine
CID 97057923
3-(1-aminopropan-2-yloxymethyl)benzonitrile
CID 82352748
3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile
CID 66275457

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminobutoxymethyl)benzonitrile?
The IUPAC name of 3-(2-aminobutoxymethyl)benzonitrile (CID 82352991) is 3-(2-aminobutoxymethyl)benzonitrile.
What is the SMILES notation for 3-(2-aminobutoxymethyl)benzonitrile?
The canonical SMILES for 3-(2-aminobutoxymethyl)benzonitrile is CCC(N)COCc1cccc(C#N)c1.
What is the InChIKey of 3-(2-aminobutoxymethyl)benzonitrile?
The InChIKey is NOYWLDLQVSKEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-2-12(14)9-15-8-11-5-3-4-10(6-11)7-13/h3-6,12H,2,8-9,14H2,1H3.
What are the key properties of 3-(2-aminobutoxymethyl)benzonitrile?
3-(2-aminobutoxymethyl)benzonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminobutoxymethyl)benzonitrile is sourced from PubChem (CID 82352991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).