N-[(1S)-1-(2-methoxyphenyl)ethyl]-1,2,10,11-tetramethyl-N-[(1S)-1-naphthalen-2-ylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine

C37H38NO3P — CID 11556030

About N-[(1S)-1-(2-methoxyphenyl)ethyl]-1,2,10,11-tetramethyl-N-[(1S)-1-naphthalen-2-ylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine

N-[(1S)-1-(2-methoxyphenyl)ethyl]-1,2,10,11-tetramethyl-N-[(1S)-1-naphthalen-2-ylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine (PubChem CID 11556030) has the molecular formula C37H38NO3P and a molecular weight of 575.69 g/mol. Its IUPAC name is N-[(1S)-1-(2-methoxyphenyl)ethyl]-1,2,10,11-tetramethyl-N-[(1S)-1-naphthalen-2-ylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine.

Molecular Properties

• Compound Name: N-[(1S)-1-(2-methoxyphenyl)ethyl]-1,2,10,11-tetramethyl-N-[(1S)-1-naphthalen-2-ylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine
• PubChem CID: 11556030
• Molecular Formula: C37H38NO3P
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.26
• IUPAC Name: N-[(1S)-1-(2-methoxyphenyl)ethyl]-1,2,10,11-tetramethyl-N-[(1S)-1-naphthalen-2-ylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine
• SMILES: COc1ccccc1[C@H](C)N([C@@H](C)c1ccc2ccccc2c1)p1oc2ccc(C)c(C)c2c2c(C)c(C)ccc2o1
• InChI: InChI=1S/C37H38NO3P/c1-23-16-20-34-36(25(23)3)37-26(4)24(2)17-21-35(37)41-42(40-34)38(28(6)32-14-10-11-15-33(32)39-7)27(5)30-19-18-29-12-8-9-13-31(29)22-30/h8-22,27-28H,1-7H3/t27-,28-/m0/s1
• InChIKey: GDOADBBNHNOFJP-NSOVKSMOSA-N
• XLogP: 11.15
• TPSA: 38.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methoxyphenyl)ethyl]-1,2,10,11-tetramethyl-N-[(1S)-1-naphthalen-2-ylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine?

The IUPAC name of N-[(1S)-1-(2-methoxyphenyl)ethyl]-1,2,10,11-tetramethyl-N-[(1S)-1-naphthalen-2-ylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine (CID 11556030) is N-[(1S)-1-(2-methoxyphenyl)ethyl]-1,2,10,11-tetramethyl-N-[(1S)-1-naphthalen-2-ylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine.

What is the SMILES notation for N-[(1S)-1-(2-methoxyphenyl)ethyl]-1,2,10,11-tetramethyl-N-[(1S)-1-naphthalen-2-ylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine?

The canonical SMILES for N-[(1S)-1-(2-methoxyphenyl)ethyl]-1,2,10,11-tetramethyl-N-[(1S)-1-naphthalen-2-ylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine is COc1ccccc1[C@H](C)N([C@@H](C)c1ccc2ccccc2c1)p1oc2ccc(C)c(C)c2c2c(C)c(C)ccc2o1.

What is the InChIKey of N-[(1S)-1-(2-methoxyphenyl)ethyl]-1,2,10,11-tetramethyl-N-[(1S)-1-naphthalen-2-ylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine?

The InChIKey is GDOADBBNHNOFJP-NSOVKSMOSA-N. The full InChI is InChI=1S/C37H38NO3P/c1-23-16-20-34-36(25(23)3)37-26(4)24(2)17-21-35(37)41-42(40-34)38(28(6)32-14-10-11-15-33(32)39-7)27(5)30-19-18-29-12-8-9-13-31(29)22-30/h8-22,27-28H,1-7H3/t27-,28-/m0/s1.

What are the key properties of N-[(1S)-1-(2-methoxyphenyl)ethyl]-1,2,10,11-tetramethyl-N-[(1S)-1-naphthalen-2-ylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine?

N-[(1S)-1-(2-methoxyphenyl)ethyl]-1,2,10,11-tetramethyl-N-[(1S)-1-naphthalen-2-ylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine has a molecular weight of 575.69 g/mol, XLogP of 11.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(2-methoxyphenyl)ethyl]-1,2,10,11-tetramethyl-N-[(1S)-1-naphthalen-2-ylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine is sourced from PubChem (CID 11556030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).