4-amino-3-[(8-phosphanyl-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile

C16H22N3O2P — CID 176671975

IUPAC4-amino-3-[(8-phosphanyl-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(N)c(NCC2CC3(CCC2P)OCCO3)c1
InChIInChI=1S/C16H22N3O2P/c17-9-11-1-2-13(18)14(7-11)19-10-12-8-16(4-3-15(12)22)20-5-6-21-16/h1-2,7,12,15,19H,3-6,8,10,18,22H2
InChIKeyROGKPEDAVMTUIZ-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.34
Rot. Bonds3

About 4-amino-3-[(8-phosphanyl-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile

4-amino-3-[(8-phosphanyl-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile (PubChem CID 176671975) has the molecular formula C16H22N3O2P and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-amino-3-[(8-phosphanyl-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(8-phosphanyl-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile
PubChem CID176671975
Molecular FormulaC16H22N3O2P
Molecular Weight319.35 g/mol
Exact Mass319.14
IUPAC Name4-amino-3-[(8-phosphanyl-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(N)c(NCC2CC3(CCC2P)OCCO3)c1
InChIInChI=1S/C16H22N3O2P/c17-9-11-1-2-13(18)14(7-11)19-10-12-8-16(4-3-15(12)22)20-5-6-21-16/h1-2,7,12,15,19H,3-6,8,10,18,22H2
InChIKeyROGKPEDAVMTUIZ-UHFFFAOYSA-N
XLogP2.34
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile
CID 170720901
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CID 104712081
4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile
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4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
CID 114755919
dipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate
CID 175983272
4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 104711878
[(1R,3S)-3-[(2-amino-5-cyanoanilino)methyl]cyclohexyl]methylcarbamic acid
CID 176671996
4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile
CID 104712293
4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile
CID 106369993
4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 113444132
3-amino-4-(thian-4-ylmethylamino)benzonitrile
CID 113487266
4-amino-3-[(2,5-difluorophenyl)methylamino]benzonitrile
CID 104711979

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(8-phosphanyl-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile?
The IUPAC name of 4-amino-3-[(8-phosphanyl-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile (CID 176671975) is 4-amino-3-[(8-phosphanyl-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-amino-3-[(8-phosphanyl-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile?
The canonical SMILES for 4-amino-3-[(8-phosphanyl-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile is N#Cc1ccc(N)c(NCC2CC3(CCC2P)OCCO3)c1.
What is the InChIKey of 4-amino-3-[(8-phosphanyl-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile?
The InChIKey is ROGKPEDAVMTUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N3O2P/c17-9-11-1-2-13(18)14(7-11)19-10-12-8-16(4-3-15(12)22)20-5-6-21-16/h1-2,7,12,15,19H,3-6,8,10,18,22H2.
What are the key properties of 4-amino-3-[(8-phosphanyl-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile?
4-amino-3-[(8-phosphanyl-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile has a molecular weight of 319.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(8-phosphanyl-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile is sourced from PubChem (CID 176671975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).