2-[2-amino-5-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]acetonitrile

C18H18N2O — CID 102624855

IUPAC2-[2-amino-5-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]acetonitrile
SMILESN#CCc1cc(OC2CCCc3ccccc32)ccc1N
InChIInChI=1S/C18H18N2O/c19-11-10-14-12-15(8-9-17(14)20)21-18-7-3-5-13-4-1-2-6-16(13)18/h1-2,4,6,8-9,12,18H,3,5,7,10,20H2
InChIKeyIYYAGBXECIMOJR-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.79
Rot. Bonds3

About 2-[2-amino-5-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]acetonitrile

2-[2-amino-5-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]acetonitrile (PubChem CID 102624855) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[2-amino-5-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]acetonitrile
PubChem CID102624855
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name2-[2-amino-5-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]acetonitrile
SMILESN#CCc1cc(OC2CCCc3ccccc32)ccc1N
InChIInChI=1S/C18H18N2O/c19-11-10-14-12-15(8-9-17(14)20)21-18-7-3-5-13-4-1-2-6-16(13)18/h1-2,4,6,8-9,12,18H,3,5,7,10,20H2
InChIKeyIYYAGBXECIMOJR-UHFFFAOYSA-N
XLogP3.79
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile
CID 102817746
2-[2-amino-5-(oxetan-3-yloxy)phenyl]acetonitrile
CID 102625001
4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline
CID 43443892
4-amino-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzamide
CID 63356926
2-[2-(1,2,3,4-tetrahydronaphthalen-1-yloxy)ethyl]aniline
CID 62497436
5-iodo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxy)aniline
CID 66081752
4-fluoro-5-iodo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxy)aniline
CID 66101922
3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile
CID 81287430
[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yloxy)pyrimidin-5-yl]methanamine
CID 83188819
5-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline
CID 62100757
3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)pyrazine-2-carbonitrile
CID 62683859
4-methyl-6-(1,2,3,4-tetrahydronaphthalen-1-yloxy)pyrimidin-2-amine
CID 80859900

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]acetonitrile (CID 102624855) is 2-[2-amino-5-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]acetonitrile is N#CCc1cc(OC2CCCc3ccccc32)ccc1N.
What is the InChIKey of 2-[2-amino-5-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]acetonitrile?
The InChIKey is IYYAGBXECIMOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c19-11-10-14-12-15(8-9-17(14)20)21-18-7-3-5-13-4-1-2-6-16(13)18/h1-2,4,6,8-9,12,18H,3,5,7,10,20H2.
What are the key properties of 2-[2-amino-5-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]acetonitrile?
2-[2-amino-5-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]acetonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]acetonitrile is sourced from PubChem (CID 102624855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).