4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile

C17H22N2O2 — CID 79902616

IUPAC4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNC2CCOC3(CCOCC3)C2)cc1
InChIInChI=1S/C17H22N2O2/c18-12-14-1-3-15(4-2-14)13-19-16-5-8-21-17(11-16)6-9-20-10-7-17/h1-4,16,19H,5-11,13H2
InChIKeyGNXZKSARAHJKPA-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.38
Rot. Bonds3

About 4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile

4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile (PubChem CID 79902616) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile
PubChem CID79902616
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNC2CCOC3(CCOCC3)C2)cc1
InChIInChI=1S/C17H22N2O2/c18-12-14-1-3-15(4-2-14)13-19-16-5-8-21-17(11-16)6-9-20-10-7-17/h1-4,16,19H,5-11,13H2
InChIKeyGNXZKSARAHJKPA-UHFFFAOYSA-N
XLogP2.38
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-ethylphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 103894107
[3-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]phenyl]methanol
CID 107230719
(4S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96580007
[4-[(1-oxaspiro[5.5]undecan-4-ylamino)methyl]phenyl]methanol
CID 107230893
N-[(4-fluorophenyl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79898021
N-[(4-methoxyphenyl)methyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79898310
4-cyano-N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]benzenesulfonamide
CID 97255333
N-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 154794434
(4R)-N-[(3-phenylmethoxyphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96577043
4-[1,9-dioxaspiro[5.5]undecan-4-yl(hydroxy)methyl]benzonitrile
CID 115481042
4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile
CID 86331368
N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79903616

Frequently Asked Questions

What is the IUPAC name of 4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile?
The IUPAC name of 4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile (CID 79902616) is 4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile?
The canonical SMILES for 4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile is N#Cc1ccc(CNC2CCOC3(CCOCC3)C2)cc1.
What is the InChIKey of 4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile?
The InChIKey is GNXZKSARAHJKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c18-12-14-1-3-15(4-2-14)13-19-16-5-8-21-17(11-16)6-9-20-10-7-17/h1-4,16,19H,5-11,13H2.
What are the key properties of 4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile?
4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile has a molecular weight of 286.38 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile is sourced from PubChem (CID 79902616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).