3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile

C16H16N2O — CID 103959200

IUPAC3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile
SMILESCC[C@H](N)c1ccccc1Oc1cccc(C#N)c1
InChIInChI=1S/C16H16N2O/c1-2-15(18)14-8-3-4-9-16(14)19-13-7-5-6-12(10-13)11-17/h3-10,15H,2,18H2,1H3/t15-/m0/s1
InChIKeyLMJPIWZJQOCNRY-HNNXBMFYSA-N
MW252.32 g/mol
LogP3.76
Rot. Bonds4

About 3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile

3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile (PubChem CID 103959200) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile
PubChem CID103959200
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile
SMILESCC[C@H](N)c1ccccc1Oc1cccc(C#N)c1
InChIInChI=1S/C16H16N2O/c1-2-15(18)14-8-3-4-9-16(14)19-13-7-5-6-12(10-13)11-17/h3-10,15H,2,18H2,1H3/t15-/m0/s1
InChIKeyLMJPIWZJQOCNRY-HNNXBMFYSA-N
XLogP3.76
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-ethoxyphenoxy)phenyl]propan-1-amine
CID 115995673
(1R)-1-[2-(3-methoxyphenoxy)phenyl]propan-1-amine
CID 103739046
4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile
CID 107665508
3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60879214
4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile
CID 115995713
3-[2-[(1S)-1-aminopropyl]phenoxy]-N,N-dimethylaniline
CID 103959354
(1S)-1-[2-(3,4-dimethylphenoxy)phenyl]propan-1-amine
CID 103959252
1-[2-(3,4-dimethylphenoxy)phenyl]propan-1-amine
CID 112678409
(1R)-1-[2-(3,4-dichlorophenoxy)phenyl]propan-1-amine
CID 103959328
3-(2-methylsulfanylphenoxy)benzonitrile
CID 102818123
1-[2-(4-chloro-3-methylphenoxy)phenyl]propan-1-amine
CID 112678379
1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine
CID 115995621

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile?
The IUPAC name of 3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile (CID 103959200) is 3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile.
What is the SMILES notation for 3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile?
The canonical SMILES for 3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile is CC[C@H](N)c1ccccc1Oc1cccc(C#N)c1.
What is the InChIKey of 3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile?
The InChIKey is LMJPIWZJQOCNRY-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-2-15(18)14-8-3-4-9-16(14)19-13-7-5-6-12(10-13)11-17/h3-10,15H,2,18H2,1H3/t15-/m0/s1.
What are the key properties of 3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile?
3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile is sourced from PubChem (CID 103959200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).