(4-tert-butylphenyl)-[(2R,3R,4R)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hept-5-en-2-yl]methanamine

C31H36NP — CID 156766973

IUPAC(4-tert-butylphenyl)-[(2R,3R,4R)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hept-5-en-2-yl]methanamine
SMILESCC1=C(c2ccccc2)P2C[C@]1(C)[C@@H](c1ccccc1)[C@@H]2C(N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H36NP/c1-21-28(24-14-10-7-11-15-24)33-20-31(21,5)26(22-12-8-6-9-13-22)29(33)27(32)23-16-18-25(19-17-23)30(2,3)4/h6-19,26-27,29H,20,32H2,1-5H3/t26-,27?,29+,31-,33?/m0/s1
InChIKeyKSVZJOINCSRWTC-IHNKIMQASA-N
MW453.61 g/mol
LogP8.08
Rot. Bonds4

About (4-tert-butylphenyl)-[(2R,3R,4R)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hept-5-en-2-yl]methanamine

(4-tert-butylphenyl)-[(2R,3R,4R)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hept-5-en-2-yl]methanamine (PubChem CID 156766973) has the molecular formula C31H36NP and a molecular weight of 453.61 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[(2R,3R,4R)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hept-5-en-2-yl]methanamine.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[(2R,3R,4R)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hept-5-en-2-yl]methanamine
PubChem CID156766973
Molecular FormulaC31H36NP
Molecular Weight453.61 g/mol
Exact Mass453.26
IUPAC Name(4-tert-butylphenyl)-[(2R,3R,4R)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hept-5-en-2-yl]methanamine
SMILESCC1=C(c2ccccc2)P2C[C@]1(C)[C@@H](c1ccccc1)[C@@H]2C(N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H36NP/c1-21-28(24-14-10-7-11-15-24)33-20-31(21,5)26(22-12-8-6-9-13-22)29(33)27(32)23-16-18-25(19-17-23)30(2,3)4/h6-19,26-27,29H,20,32H2,1-5H3/t26-,27?,29+,31-,33?/m0/s1
InChIKeyKSVZJOINCSRWTC-IHNKIMQASA-N
XLogP8.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-(Biphenyl-4-yl)cyclohexyl)ethanamine
CID 24860899
(S)-1-(2-(Diphenylphosphino)phenyl)ethanamine
CID 57514668
(1R)-N-diphenylphosphoryl-1-[(1R,2S)-2-ethenyl-1-methylcyclopropyl]-1-phenylmethanamine
CID 5461301
(1S,2S)-2-(Diphenylphosphino)-1,2-diphenylethylamine
CID 46177587
(R)-1-(2-(Diphenylphosphino)phenyl)ethanamine
CID 71463645
(1S)-N-diphenylphosphoryl-1-[(1R,2S)-2-ethenyl-2-methylcyclopropyl]-1-phenylmethanamine
CID 5461316
(E,1R)-N-diphenylphosphoryl-1-(4-phenylphenyl)-2-propylhex-2-en-1-amine
CID 44592592
1-[4-(1-Adamantyl)phenyl]butan-1-amine
CID 3591878
(E)-N-diphenylphosphoryl-1-(4-phenylphenyl)-2-propylhex-2-en-1-amine
CID 5771853
(1,1'-Biphenyl)-4-methanamine, alpha-(phenylmethyl)-
CID 155382
(1R)-N-diphenylphosphoryl-1-(4-methylphenyl)ethanamine
CID 11404900
(1S)-2-(Diphenylphosphanyl)-1-phenylethan-1-amine
CID 70861903

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[(2R,3R,4R)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hept-5-en-2-yl]methanamine?
The IUPAC name of (4-tert-butylphenyl)-[(2R,3R,4R)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hept-5-en-2-yl]methanamine (CID 156766973) is (4-tert-butylphenyl)-[(2R,3R,4R)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hept-5-en-2-yl]methanamine.
What is the SMILES notation for (4-tert-butylphenyl)-[(2R,3R,4R)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hept-5-en-2-yl]methanamine?
The canonical SMILES for (4-tert-butylphenyl)-[(2R,3R,4R)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hept-5-en-2-yl]methanamine is CC1=C(c2ccccc2)P2C[C@]1(C)[C@@H](c1ccccc1)[C@@H]2C(N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[(2R,3R,4R)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hept-5-en-2-yl]methanamine?
The InChIKey is KSVZJOINCSRWTC-IHNKIMQASA-N. The full InChI is InChI=1S/C31H36NP/c1-21-28(24-14-10-7-11-15-24)33-20-31(21,5)26(22-12-8-6-9-13-22)29(33)27(32)23-16-18-25(19-17-23)30(2,3)4/h6-19,26-27,29H,20,32H2,1-5H3/t26-,27?,29+,31-,33?/m0/s1.
What are the key properties of (4-tert-butylphenyl)-[(2R,3R,4R)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hept-5-en-2-yl]methanamine?
(4-tert-butylphenyl)-[(2R,3R,4R)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hept-5-en-2-yl]methanamine has a molecular weight of 453.61 g/mol, XLogP of 8.08, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[(2R,3R,4R)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hept-5-en-2-yl]methanamine is sourced from PubChem (CID 156766973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).