5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile

C16H21N3 — CID 63160684

IUPAC5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile
SMILESN#Cc1cc(N)ccc1N1CCC2(CCCC2)CC1
InChIInChI=1S/C16H21N3/c17-12-13-11-14(18)3-4-15(13)19-9-7-16(8-10-19)5-1-2-6-16/h3-4,11H,1-2,5-10,18H2
InChIKeyKLKBIUQVPPBVQH-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.30
Rot. Bonds1

About 5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile

5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile (PubChem CID 63160684) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile
PubChem CID63160684
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile
SMILESN#Cc1cc(N)ccc1N1CCC2(CCCC2)CC1
InChIInChI=1S/C16H21N3/c17-12-13-11-14(18)3-4-15(13)19-9-7-16(8-10-19)5-1-2-6-16/h3-4,11H,1-2,5-10,18H2
InChIKeyKLKBIUQVPPBVQH-UHFFFAOYSA-N
XLogP3.30
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile?
The IUPAC name of 5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile (CID 63160684) is 5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile.
What is the SMILES notation for 5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile?
The canonical SMILES for 5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile is N#Cc1cc(N)ccc1N1CCC2(CCCC2)CC1.
What is the InChIKey of 5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile?
The InChIKey is KLKBIUQVPPBVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c17-12-13-11-14(18)3-4-15(13)19-9-7-16(8-10-19)5-1-2-6-16/h3-4,11H,1-2,5-10,18H2.
What are the key properties of 5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile?
5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile has a molecular weight of 255.36 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile is sourced from PubChem (CID 63160684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).