3-[3-(aminomethyl)phenoxy]-3-phenylpropanenitrile

C16H16N2O — CID 106485258

IUPAC3-[3-(aminomethyl)phenoxy]-3-phenylpropanenitrile
SMILESN#CCC(Oc1cccc(CN)c1)c1ccccc1
InChIInChI=1S/C16H16N2O/c17-10-9-16(14-6-2-1-3-7-14)19-15-8-4-5-13(11-15)12-18/h1-8,11,16H,9,12,18H2
InChIKeyDQQGSZPFTNZTGI-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.18
Rot. Bonds5

About 3-[3-(aminomethyl)phenoxy]-3-phenylpropanenitrile

3-[3-(aminomethyl)phenoxy]-3-phenylpropanenitrile (PubChem CID 106485258) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[3-(aminomethyl)phenoxy]-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-[3-(aminomethyl)phenoxy]-3-phenylpropanenitrile
PubChem CID106485258
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name3-[3-(aminomethyl)phenoxy]-3-phenylpropanenitrile
SMILESN#CCC(Oc1cccc(CN)c1)c1ccccc1
InChIInChI=1S/C16H16N2O/c17-10-9-16(14-6-2-1-3-7-14)19-15-8-4-5-13(11-15)12-18/h1-8,11,16H,9,12,18H2
InChIKeyDQQGSZPFTNZTGI-UHFFFAOYSA-N
XLogP3.18
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(aminomethyl)phenoxy]butanenitrile
CID 106485040
2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride
CID 54593305
[3-(1,3-difluoropropan-2-yloxy)phenyl]methanamine
CID 58218153
2-(3-methoxyphenoxy)-2-phenylethanamine
CID 55017396
(3R)-3-amino-3-(3-phenoxyphenyl)propanenitrile
CID 171260327
1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene
CID 112501878
2-phenoxy-2-phenylethanamine;sulfane
CID 174620608
2-phenoxy-2-phenylethanamine chloride
CID 21228850
[3-(3-propan-2-ylphenoxy)phenyl]methanamine
CID 63943480
[3-(1-pyridin-3-ylethoxy)phenyl]methanamine
CID 82037282
(3S)-3-phenoxy-3-phenylpropan-1-amine
CID 11736303
4-(2-amino-1-phenylethoxy)benzonitrile
CID 55017587

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)phenoxy]-3-phenylpropanenitrile?
The IUPAC name of 3-[3-(aminomethyl)phenoxy]-3-phenylpropanenitrile (CID 106485258) is 3-[3-(aminomethyl)phenoxy]-3-phenylpropanenitrile.
What is the SMILES notation for 3-[3-(aminomethyl)phenoxy]-3-phenylpropanenitrile?
The canonical SMILES for 3-[3-(aminomethyl)phenoxy]-3-phenylpropanenitrile is N#CCC(Oc1cccc(CN)c1)c1ccccc1.
What is the InChIKey of 3-[3-(aminomethyl)phenoxy]-3-phenylpropanenitrile?
The InChIKey is DQQGSZPFTNZTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c17-10-9-16(14-6-2-1-3-7-14)19-15-8-4-5-13(11-15)12-18/h1-8,11,16H,9,12,18H2.
What are the key properties of 3-[3-(aminomethyl)phenoxy]-3-phenylpropanenitrile?
3-[3-(aminomethyl)phenoxy]-3-phenylpropanenitrile has a molecular weight of 252.32 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)phenoxy]-3-phenylpropanenitrile is sourced from PubChem (CID 106485258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).