3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile

C17H18N2O — CID 60878628

IUPAC3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
SMILESCCC(N)c1ccc(OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C17H18N2O/c1-2-17(19)15-6-8-16(9-7-15)20-12-14-5-3-4-13(10-14)11-18/h3-10,17H,2,12,19H2,1H3
InChIKeyLDRLRFCBDSEFOQ-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.55
Rot. Bonds5

About 3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile

3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile (PubChem CID 60878628) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
PubChem CID60878628
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
SMILESCCC(N)c1ccc(OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C17H18N2O/c1-2-17(19)15-6-8-16(9-7-15)20-12-14-5-3-4-13(10-14)11-18/h3-10,17H,2,12,19H2,1H3
InChIKeyLDRLRFCBDSEFOQ-UHFFFAOYSA-N
XLogP3.55
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-phenylmethoxyphenyl)propan-1-amine
CID 16795854
3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60879214
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
3-(2-aminobutoxymethyl)benzonitrile
CID 82352991
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile
CID 60878074
3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile
CID 43185656
3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile
CID 60878569
3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107114269
3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]pyridine-2-carbonitrile
CID 63367788
3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile
CID 82000539

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile (CID 60878628) is 3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile is CCC(N)c1ccc(OCc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile?
The InChIKey is LDRLRFCBDSEFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-2-17(19)15-6-8-16(9-7-15)20-12-14-5-3-4-13(10-14)11-18/h3-10,17H,2,12,19H2,1H3.
What are the key properties of 3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile?
3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 60878628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).