N,N-di(propan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-amine

C18H22NO2P — CID 23655627

IUPACN,N-di(propan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-amine
SMILESCC(C)N(C(C)C)p1oc2ccccc2c2ccccc2o1
InChIInChI=1S/C18H22NO2P/c1-13(2)19(14(3)4)22-20-17-11-7-5-9-15(17)16-10-6-8-12-18(16)21-22/h5-14H,1-4H3
InChIKeyYJFNQYZAOTVTDI-UHFFFAOYSA-N
MW315.35 g/mol
LogP6.04
Rot. Bonds3

About N,N-di(propan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-amine

N,N-di(propan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-amine (PubChem CID 23655627) has the molecular formula C18H22NO2P and a molecular weight of 315.35 g/mol. Its IUPAC name is N,N-di(propan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-amine.

Molecular Properties

Compound NameN,N-di(propan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-amine
PubChem CID23655627
Molecular FormulaC18H22NO2P
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC NameN,N-di(propan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-amine
SMILESCC(C)N(C(C)C)p1oc2ccccc2c2ccccc2o1
InChIInChI=1S/C18H22NO2P/c1-13(2)19(14(3)4)22-20-17-11-7-5-9-15(17)16-10-6-8-12-18(16)21-22/h5-14H,1-4H3
InChIKeyYJFNQYZAOTVTDI-UHFFFAOYSA-N
XLogP6.04
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.35
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-di(propan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-amine?
The IUPAC name of N,N-di(propan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-amine (CID 23655627) is N,N-di(propan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-amine.
What is the SMILES notation for N,N-di(propan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-amine?
The canonical SMILES for N,N-di(propan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-amine is CC(C)N(C(C)C)p1oc2ccccc2c2ccccc2o1.
What is the InChIKey of N,N-di(propan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-amine?
The InChIKey is YJFNQYZAOTVTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO2P/c1-13(2)19(14(3)4)22-20-17-11-7-5-9-15(17)16-10-6-8-12-18(16)21-22/h5-14H,1-4H3.
What are the key properties of N,N-di(propan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-amine?
N,N-di(propan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-amine has a molecular weight of 315.35 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(propan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-amine is sourced from PubChem (CID 23655627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).