[[3-cyano-1-[di(propan-2-yl)amino]propyl]amino]phosphonous acid

C10H22N3O2P — CID 87195101

IUPAC[[3-cyano-1-[di(propan-2-yl)amino]propyl]amino]phosphonous acid
SMILESCC(C)N(C(C)C)C(CCC#N)NP(O)O
InChIInChI=1S/C10H22N3O2P/c1-8(2)13(9(3)4)10(6-5-7-11)12-16(14)15/h8-10,12,14-15H,5-6H2,1-4H3
InChIKeyDXHFYJNENSAKDO-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.54
Rot. Bonds7

About [[3-cyano-1-[di(propan-2-yl)amino]propyl]amino]phosphonous acid

[[3-cyano-1-[di(propan-2-yl)amino]propyl]amino]phosphonous acid (PubChem CID 87195101) has the molecular formula C10H22N3O2P and a molecular weight of 247.28 g/mol. Its IUPAC name is [[3-cyano-1-[di(propan-2-yl)amino]propyl]amino]phosphonous acid.

Molecular Properties

Compound Name[[3-cyano-1-[di(propan-2-yl)amino]propyl]amino]phosphonous acid
PubChem CID87195101
Molecular FormulaC10H22N3O2P
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Name[[3-cyano-1-[di(propan-2-yl)amino]propyl]amino]phosphonous acid
SMILESCC(C)N(C(C)C)C(CCC#N)NP(O)O
InChIInChI=1S/C10H22N3O2P/c1-8(2)13(9(3)4)10(6-5-7-11)12-16(14)15/h8-10,12,14-15H,5-6H2,1-4H3
InChIKeyDXHFYJNENSAKDO-UHFFFAOYSA-N
XLogP1.54
TPSA79.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium
CID 87077983
2-cyanoethyl-[di(propan-2-yl)amino]oxyphosphinous acid
CID 167509215
4-methylheptanedinitrile
CID 12673956
3-bis(propan-2-ylamino)phosphanylpropanenitrile
CID 140990079
5-hydroxy-4-methylhexanenitrile
CID 130122658
5-methyl-4-sulfanylhexanenitrile
CID 134606698
chloro-(2-cyanoethyl)-[di(propan-2-yl)amino]oxy-hydroxyphosphanium
CID 54348775
dimethyl 2-(4-cyanobutan-2-yl)butanedioate
CID 122220914
5-methyl-4-(methylamino)hexanenitrile
CID 116955242
4-methyl-5-oxohexanenitrile
CID 11564477
2-amino-5-cyano-N,3-dimethylpentanamide
CID 174428654
3-[[chloro-(propan-2-ylamino)phosphanyl]-propan-2-ylamino]propanenitrile
CID 22507577

Frequently Asked Questions

What is the IUPAC name of [[3-cyano-1-[di(propan-2-yl)amino]propyl]amino]phosphonous acid?
The IUPAC name of [[3-cyano-1-[di(propan-2-yl)amino]propyl]amino]phosphonous acid (CID 87195101) is [[3-cyano-1-[di(propan-2-yl)amino]propyl]amino]phosphonous acid.
What is the SMILES notation for [[3-cyano-1-[di(propan-2-yl)amino]propyl]amino]phosphonous acid?
The canonical SMILES for [[3-cyano-1-[di(propan-2-yl)amino]propyl]amino]phosphonous acid is CC(C)N(C(C)C)C(CCC#N)NP(O)O.
What is the InChIKey of [[3-cyano-1-[di(propan-2-yl)amino]propyl]amino]phosphonous acid?
The InChIKey is DXHFYJNENSAKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N3O2P/c1-8(2)13(9(3)4)10(6-5-7-11)12-16(14)15/h8-10,12,14-15H,5-6H2,1-4H3.
What are the key properties of [[3-cyano-1-[di(propan-2-yl)amino]propyl]amino]phosphonous acid?
[[3-cyano-1-[di(propan-2-yl)amino]propyl]amino]phosphonous acid has a molecular weight of 247.28 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-cyano-1-[di(propan-2-yl)amino]propyl]amino]phosphonous acid is sourced from PubChem (CID 87195101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).