2-[3-[(1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl)oxy]butan-2-yloxy]-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole

C20H40N4O2P2 — CID 102113066

IUPAC2-[3-[(1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl)oxy]butan-2-yloxy]-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
SMILESCC(OP1N(C)C2CCCCC2N1C)C(C)OP1N(C)C2CCCCC2N1C
InChIInChI=1S/C20H40N4O2P2/c1-15(25-27-21(3)17-11-7-8-12-18(17)22(27)4)16(2)26-28-23(5)19-13-9-10-14-20(19)24(28)6/h15-20H,7-14H2,1-6H3
InChIKeyVGGOXMTXWBQFAB-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.63
Rot. Bonds5

About 2-[3-[(1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl)oxy]butan-2-yloxy]-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole

2-[3-[(1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl)oxy]butan-2-yloxy]-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole (PubChem CID 102113066) has the molecular formula C20H40N4O2P2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[3-[(1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl)oxy]butan-2-yloxy]-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole.

Molecular Properties

Compound Name2-[3-[(1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl)oxy]butan-2-yloxy]-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
PubChem CID102113066
Molecular FormulaC20H40N4O2P2
Molecular Weight430.51 g/mol
Exact Mass430.26
IUPAC Name2-[3-[(1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl)oxy]butan-2-yloxy]-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
SMILESCC(OP1N(C)C2CCCCC2N1C)C(C)OP1N(C)C2CCCCC2N1C
InChIInChI=1S/C20H40N4O2P2/c1-15(25-27-21(3)17-11-7-8-12-18(17)22(27)4)16(2)26-28-23(5)19-13-9-10-14-20(19)24(28)6/h15-20H,7-14H2,1-6H3
InChIKeyVGGOXMTXWBQFAB-UHFFFAOYSA-N
XLogP4.63
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[(1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl)oxy]butan-2-yloxy]-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole with MolForge

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Related Compounds

(3aR,7aR)-1,3-dimethyl-2-[(2S)-1-phenylpropan-2-yl]oxy-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
CID 23421682
(1S,2R)-1-[[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-N,N-dimethyl-1-phenylpropan-2-amine
CID 15142991
(3aR,7aR)-1,3-dimethyl-2-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
CID 23421674
ethane;8-methyl-8-azabicyclo[5.1.0]octane
CID 90889945
5,10-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenazine
CID 58400586
(4aS,5aS,9aR,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
CID 7707597
(4aS,5aR,9aS,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
CID 7707595
(4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
CID 11913752
2-methyl-2-azatricyclo[11.7.0.03,9]icosane
CID 155380713
11-propan-2-yl-11-azatricyclo[10.8.0.02,10]icosane
CID 138727381
(7S)-12-methyl-12-azabicyclo[5.4.1]dodecane
CID 126565755
9-methoxy-9-azabicyclo[6.1.0]nonane
CID 11073653

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl)oxy]butan-2-yloxy]-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole?
The IUPAC name of 2-[3-[(1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl)oxy]butan-2-yloxy]-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole (CID 102113066) is 2-[3-[(1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl)oxy]butan-2-yloxy]-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole.
What is the SMILES notation for 2-[3-[(1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl)oxy]butan-2-yloxy]-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole?
The canonical SMILES for 2-[3-[(1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl)oxy]butan-2-yloxy]-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole is CC(OP1N(C)C2CCCCC2N1C)C(C)OP1N(C)C2CCCCC2N1C.
What is the InChIKey of 2-[3-[(1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl)oxy]butan-2-yloxy]-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole?
The InChIKey is VGGOXMTXWBQFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O2P2/c1-15(25-27-21(3)17-11-7-8-12-18(17)22(27)4)16(2)26-28-23(5)19-13-9-10-14-20(19)24(28)6/h15-20H,7-14H2,1-6H3.
What are the key properties of 2-[3-[(1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl)oxy]butan-2-yloxy]-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole?
2-[3-[(1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl)oxy]butan-2-yloxy]-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole has a molecular weight of 430.51 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl)oxy]butan-2-yloxy]-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole is sourced from PubChem (CID 102113066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).