trans-(1R,2R)-2-N-diphenylphosphoryl-1-N-propan-2-ylcyclohexane-1,2-diamine

C21H29N2OP — CID 71506980

IUPACtrans-(1R,2R)-2-N-diphenylphosphoryl-1-N-propan-2-ylcyclohexane-1,2-diamine
SMILESCC(C)N[C@@H]1CCCC[C@H]1NP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H29N2OP/c1-17(2)22-20-15-9-10-16-21(20)23-25(24,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,20-22H,9-10,15-16H2,1-2H3,(H,23,24)/t20-,21-/m1/s1
InChIKeyOIWYKGWZNGGGEB-NHCUHLMSSA-N
MW356.45 g/mol
LogP3.81
Rot. Bonds6

About trans-(1R,2R)-2-N-diphenylphosphoryl-1-N-propan-2-ylcyclohexane-1,2-diamine

trans-(1R,2R)-2-N-diphenylphosphoryl-1-N-propan-2-ylcyclohexane-1,2-diamine (PubChem CID 71506980) has the molecular formula C21H29N2OP and a molecular weight of 356.45 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-diphenylphosphoryl-1-N-propan-2-ylcyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-diphenylphosphoryl-1-N-propan-2-ylcyclohexane-1,2-diamine
PubChem CID71506980
Molecular FormulaC21H29N2OP
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Nametrans-(1R,2R)-2-N-diphenylphosphoryl-1-N-propan-2-ylcyclohexane-1,2-diamine
SMILESCC(C)N[C@@H]1CCCC[C@H]1NP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H29N2OP/c1-17(2)22-20-15-9-10-16-21(20)23-25(24,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,20-22H,9-10,15-16H2,1-2H3,(H,23,24)/t20-,21-/m1/s1
InChIKeyOIWYKGWZNGGGEB-NHCUHLMSSA-N
XLogP3.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-diphenylphosphoryl-1-N-propan-2-ylcyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-2-N-diphenylphosphoryl-1-N-propan-2-ylcyclohexane-1,2-diamine (CID 71506980) is trans-(1R,2R)-2-N-diphenylphosphoryl-1-N-propan-2-ylcyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-2-N-diphenylphosphoryl-1-N-propan-2-ylcyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-2-N-diphenylphosphoryl-1-N-propan-2-ylcyclohexane-1,2-diamine is CC(C)N[C@@H]1CCCC[C@H]1NP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of trans-(1R,2R)-2-N-diphenylphosphoryl-1-N-propan-2-ylcyclohexane-1,2-diamine?
The InChIKey is OIWYKGWZNGGGEB-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H29N2OP/c1-17(2)22-20-15-9-10-16-21(20)23-25(24,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,20-22H,9-10,15-16H2,1-2H3,(H,23,24)/t20-,21-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N-diphenylphosphoryl-1-N-propan-2-ylcyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-diphenylphosphoryl-1-N-propan-2-ylcyclohexane-1,2-diamine has a molecular weight of 356.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-diphenylphosphoryl-1-N-propan-2-ylcyclohexane-1,2-diamine is sourced from PubChem (CID 71506980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).