3-[amino(propoxy)phosphanyl]oxypropanenitrile

C6H13N2O2P — CID 154091230

IUPAC3-[amino(propoxy)phosphanyl]oxypropanenitrile
SMILESCCCOP(N)OCCC#N
InChIInChI=1S/C6H13N2O2P/c1-2-5-9-11(8)10-6-3-4-7/h2-3,5-6,8H2,1H3
InChIKeyVOXHBKWZJPKVKJ-UHFFFAOYSA-N
MW176.16 g/mol
LogP1.53
Rot. Bonds6

About 3-[amino(propoxy)phosphanyl]oxypropanenitrile

3-[amino(propoxy)phosphanyl]oxypropanenitrile (PubChem CID 154091230) has the molecular formula C6H13N2O2P and a molecular weight of 176.16 g/mol. Its IUPAC name is 3-[amino(propoxy)phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[amino(propoxy)phosphanyl]oxypropanenitrile
PubChem CID154091230
Molecular FormulaC6H13N2O2P
Molecular Weight176.16 g/mol
Exact Mass176.07
IUPAC Name3-[amino(propoxy)phosphanyl]oxypropanenitrile
SMILESCCCOP(N)OCCC#N
InChIInChI=1S/C6H13N2O2P/c1-2-5-9-11(8)10-6-3-4-7/h2-3,5-6,8H2,1H3
InChIKeyVOXHBKWZJPKVKJ-UHFFFAOYSA-N
XLogP1.53
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.16
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[amino(propoxy)phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[amino(propoxy)phosphanyl]oxypropanenitrile (CID 154091230) is 3-[amino(propoxy)phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[amino(propoxy)phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[amino(propoxy)phosphanyl]oxypropanenitrile is CCCOP(N)OCCC#N.
What is the InChIKey of 3-[amino(propoxy)phosphanyl]oxypropanenitrile?
The InChIKey is VOXHBKWZJPKVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N2O2P/c1-2-5-9-11(8)10-6-3-4-7/h2-3,5-6,8H2,1H3.
What are the key properties of 3-[amino(propoxy)phosphanyl]oxypropanenitrile?
3-[amino(propoxy)phosphanyl]oxypropanenitrile has a molecular weight of 176.16 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(propoxy)phosphanyl]oxypropanenitrile is sourced from PubChem (CID 154091230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).