4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile

C18H24N2 — CID 114817599

IUPAC4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NC1CCC2(CCCC2)CC1
InChIInChI=1S/C18H24N2/c1-14-4-5-15(13-19)12-17(14)20-16-6-10-18(11-7-16)8-2-3-9-18/h4-5,12,16,20H,2-3,6-11H2,1H3
InChIKeyFBFDVPURNIIDKO-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.78
Rot. Bonds2

About 4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile

4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile (PubChem CID 114817599) has the molecular formula C18H24N2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile
PubChem CID114817599
Molecular FormulaC18H24N2
Molecular Weight268.40 g/mol
Exact Mass268.19
IUPAC Name4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NC1CCC2(CCCC2)CC1
InChIInChI=1S/C18H24N2/c1-14-4-5-15(13-19)12-17(14)20-16-6-10-18(11-7-16)8-2-3-9-18/h4-5,12,16,20H,2-3,6-11H2,1H3
InChIKeyFBFDVPURNIIDKO-UHFFFAOYSA-N
XLogP4.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile?
The IUPAC name of 4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile (CID 114817599) is 4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile.
What is the SMILES notation for 4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile?
The canonical SMILES for 4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile is Cc1ccc(C#N)cc1NC1CCC2(CCCC2)CC1.
What is the InChIKey of 4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile?
The InChIKey is FBFDVPURNIIDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2/c1-14-4-5-15(13-19)12-17(14)20-16-6-10-18(11-7-16)8-2-3-9-18/h4-5,12,16,20H,2-3,6-11H2,1H3.
What are the key properties of 4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile?
4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile has a molecular weight of 268.40 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile is sourced from PubChem (CID 114817599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).