N-methyl-N-[(1S)-1-phenylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine

C21H20NO2P — CID 134867022

IUPACN-methyl-N-[(1S)-1-phenylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine
SMILESC[C@@H](c1ccccc1)N(C)p1oc2ccccc2c2ccccc2o1
InChIInChI=1S/C21H20NO2P/c1-16(17-10-4-3-5-11-17)22(2)25-23-20-14-8-6-12-18(20)19-13-7-9-15-21(19)24-25/h3-16H,1-2H3/t16-/m0/s1
InChIKeyBNYZZVUSSWGJPV-INIZCTEOSA-N
MW349.37 g/mol
LogP6.62
Rot. Bonds3

About N-methyl-N-[(1S)-1-phenylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine

N-methyl-N-[(1S)-1-phenylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine (PubChem CID 134867022) has the molecular formula C21H20NO2P and a molecular weight of 349.37 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-phenylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-phenylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine
PubChem CID134867022
Molecular FormulaC21H20NO2P
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC NameN-methyl-N-[(1S)-1-phenylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine
SMILESC[C@@H](c1ccccc1)N(C)p1oc2ccccc2c2ccccc2o1
InChIInChI=1S/C21H20NO2P/c1-16(17-10-4-3-5-11-17)22(2)25-23-20-14-8-6-12-18(20)19-13-7-9-15-21(19)24-25/h3-16H,1-2H3/t16-/m0/s1
InChIKeyBNYZZVUSSWGJPV-INIZCTEOSA-N
XLogP6.62
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.37
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-phenylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine?
The IUPAC name of N-methyl-N-[(1S)-1-phenylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine (CID 134867022) is N-methyl-N-[(1S)-1-phenylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine.
What is the SMILES notation for N-methyl-N-[(1S)-1-phenylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine?
The canonical SMILES for N-methyl-N-[(1S)-1-phenylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine is C[C@@H](c1ccccc1)N(C)p1oc2ccccc2c2ccccc2o1.
What is the InChIKey of N-methyl-N-[(1S)-1-phenylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine?
The InChIKey is BNYZZVUSSWGJPV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20NO2P/c1-16(17-10-4-3-5-11-17)22(2)25-23-20-14-8-6-12-18(20)19-13-7-9-15-21(19)24-25/h3-16H,1-2H3/t16-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-phenylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine?
N-methyl-N-[(1S)-1-phenylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine has a molecular weight of 349.37 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-phenylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine is sourced from PubChem (CID 134867022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).