(1R)-N,N-diethyl-1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3,2]benzoxazaphosphinin-3-amine

C29H31N2OP — CID 177388305

IUPAC(1R)-N,N-diethyl-1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3,2]benzoxazaphosphinin-3-amine
SMILESCCN(CC)P1Oc2ccc3ccccc3c2[C@@H](c2ccccc2)N1[C@H](C)c1ccccc1
InChIInChI=1S/C29H31N2OP/c1-4-30(5-2)33-31(22(3)23-14-8-6-9-15-23)29(25-17-10-7-11-18-25)28-26-19-13-12-16-24(26)20-21-27(28)32-33/h6-22,29H,4-5H2,1-3H3/t22-,29-,33?/m1/s1
InChIKeyXSNNVMNADUHNDW-FCDRTNJSSA-N
MW454.55 g/mol
LogP7.95
Rot. Bonds6

About (1R)-N,N-diethyl-1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3,2]benzoxazaphosphinin-3-amine

(1R)-N,N-diethyl-1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3,2]benzoxazaphosphinin-3-amine (PubChem CID 177388305) has the molecular formula C29H31N2OP and a molecular weight of 454.55 g/mol. Its IUPAC name is (1R)-N,N-diethyl-1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3,2]benzoxazaphosphinin-3-amine.

Molecular Properties

Compound Name(1R)-N,N-diethyl-1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3,2]benzoxazaphosphinin-3-amine
PubChem CID177388305
Molecular FormulaC29H31N2OP
Molecular Weight454.55 g/mol
Exact Mass454.22
IUPAC Name(1R)-N,N-diethyl-1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3,2]benzoxazaphosphinin-3-amine
SMILESCCN(CC)P1Oc2ccc3ccccc3c2[C@@H](c2ccccc2)N1[C@H](C)c1ccccc1
InChIInChI=1S/C29H31N2OP/c1-4-30(5-2)33-31(22(3)23-14-8-6-9-15-23)29(25-17-10-7-11-18-25)28-26-19-13-12-16-24(26)20-21-27(28)32-33/h6-22,29H,4-5H2,1-3H3/t22-,29-,33?/m1/s1
InChIKeyXSNNVMNADUHNDW-FCDRTNJSSA-N
XLogP7.95
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one
CID 101367290
(1S,3R)-2-hydroxy-3-methyl-1-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine
CID 98199618
2-benzyl-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine
CID 10895221
(1R,3S)-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine-2-carbaldehyde
CID 101494058
(12R,15R,17S)-17-phenyl-15-prop-1-ynyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene
CID 53244138
N,N-bis[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
CID 11731247
N-[(1R)-1-phenylethyl]-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;sulfane
CID 160858806
(2R,14S)-2-phenyl-13-oxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4,6,8,10,15,17,19-octaene
CID 162398766
(12R,16R,18S)-16-ethenyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene
CID 46196603
3,3-dimethyl-1-phenyl-1,2-dihydrobenzo[f][1,3]benzoxazine
CID 73001495
3-ethoxy-1-phenyl-2,3-dihydro-1H-benzo[f]chromene
CID 3717788
(1R,1'R)-1,1'-diphenyl-3,3'-spirobi[1,2-dihydrobenzo[f][1,3,2]benzoxazaphosphinin-3-ium]
CID 164677123

Frequently Asked Questions

What is the IUPAC name of (1R)-N,N-diethyl-1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3,2]benzoxazaphosphinin-3-amine?
The IUPAC name of (1R)-N,N-diethyl-1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3,2]benzoxazaphosphinin-3-amine (CID 177388305) is (1R)-N,N-diethyl-1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3,2]benzoxazaphosphinin-3-amine.
What is the SMILES notation for (1R)-N,N-diethyl-1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3,2]benzoxazaphosphinin-3-amine?
The canonical SMILES for (1R)-N,N-diethyl-1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3,2]benzoxazaphosphinin-3-amine is CCN(CC)P1Oc2ccc3ccccc3c2[C@@H](c2ccccc2)N1[C@H](C)c1ccccc1.
What is the InChIKey of (1R)-N,N-diethyl-1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3,2]benzoxazaphosphinin-3-amine?
The InChIKey is XSNNVMNADUHNDW-FCDRTNJSSA-N. The full InChI is InChI=1S/C29H31N2OP/c1-4-30(5-2)33-31(22(3)23-14-8-6-9-15-23)29(25-17-10-7-11-18-25)28-26-19-13-12-16-24(26)20-21-27(28)32-33/h6-22,29H,4-5H2,1-3H3/t22-,29-,33?/m1/s1.
What are the key properties of (1R)-N,N-diethyl-1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3,2]benzoxazaphosphinin-3-amine?
(1R)-N,N-diethyl-1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3,2]benzoxazaphosphinin-3-amine has a molecular weight of 454.55 g/mol, XLogP of 7.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N,N-diethyl-1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3,2]benzoxazaphosphinin-3-amine is sourced from PubChem (CID 177388305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).