5-(aminomethylphosphanyl)-4,4-dimethylpentanenitrile;2,3-dipropyloxolane;(3-hydroxy-1-phenylhept-6-en-2-yl)carbamic acid;toluene

C39H64N3O4P — CID 142012153

About 5-(aminomethylphosphanyl)-4,4-dimethylpentanenitrile;2,3-dipropyloxolane;(3-hydroxy-1-phenylhept-6-en-2-yl)carbamic acid;toluene

5-(aminomethylphosphanyl)-4,4-dimethylpentanenitrile;2,3-dipropyloxolane;(3-hydroxy-1-phenylhept-6-en-2-yl)carbamic acid;toluene (PubChem CID 142012153) has the molecular formula C39H64N3O4P and a molecular weight of 669.93 g/mol. Its IUPAC name is 5-(aminomethylphosphanyl)-4,4-dimethylpentanenitrile;2,3-dipropyloxolane;(3-hydroxy-1-phenylhept-6-en-2-yl)carbamic acid;toluene.

Molecular Properties

• Compound Name: 5-(aminomethylphosphanyl)-4,4-dimethylpentanenitrile;2,3-dipropyloxolane;(3-hydroxy-1-phenylhept-6-en-2-yl)carbamic acid;toluene
• PubChem CID: 142012153
• Molecular Formula: C39H64N3O4P
• Molecular Weight: 669.93 g/mol
• Exact Mass: 669.46
• IUPAC Name: 5-(aminomethylphosphanyl)-4,4-dimethylpentanenitrile;2,3-dipropyloxolane;(3-hydroxy-1-phenylhept-6-en-2-yl)carbamic acid;toluene
• SMILES: C=CCCC(O)C(Cc1ccccc1)NC(=O)O.CC(C)(CCC#N)CPCN.CCCC1CCOC1CCC.Cc1ccccc1
• InChI: InChI=1S/C14H19NO3.C10H20O.C8H17N2P.C7H8/c1-2-3-9-13(16)12(15-14(17)18)10-11-7-5-4-6-8-11;1-3-5-9-7-8-11-10(9)6-4-2;1-8(2,4-3-5-9)6-11-7-10;1-7-5-3-2-4-6-7/h2,4-8,12-13,15-16H,1,3,9-10H2,(H,17,18);9-10H,3-8H2,1-2H3;11H,3-4,6-7,10H2,1-2H3;2-6H,1H3
• InChIKey: DTTCRVVYXLUASJ-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 128.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.93
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethylphosphanyl)-4,4-dimethylpentanenitrile;2,3-dipropyloxolane;(3-hydroxy-1-phenylhept-6-en-2-yl)carbamic acid;toluene?

The IUPAC name of 5-(aminomethylphosphanyl)-4,4-dimethylpentanenitrile;2,3-dipropyloxolane;(3-hydroxy-1-phenylhept-6-en-2-yl)carbamic acid;toluene (CID 142012153) is 5-(aminomethylphosphanyl)-4,4-dimethylpentanenitrile;2,3-dipropyloxolane;(3-hydroxy-1-phenylhept-6-en-2-yl)carbamic acid;toluene.

What is the SMILES notation for 5-(aminomethylphosphanyl)-4,4-dimethylpentanenitrile;2,3-dipropyloxolane;(3-hydroxy-1-phenylhept-6-en-2-yl)carbamic acid;toluene?

The canonical SMILES for 5-(aminomethylphosphanyl)-4,4-dimethylpentanenitrile;2,3-dipropyloxolane;(3-hydroxy-1-phenylhept-6-en-2-yl)carbamic acid;toluene is C=CCCC(O)C(Cc1ccccc1)NC(=O)O.CC(C)(CCC#N)CPCN.CCCC1CCOC1CCC.Cc1ccccc1.

What is the InChIKey of 5-(aminomethylphosphanyl)-4,4-dimethylpentanenitrile;2,3-dipropyloxolane;(3-hydroxy-1-phenylhept-6-en-2-yl)carbamic acid;toluene?

The InChIKey is DTTCRVVYXLUASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.C10H20O.C8H17N2P.C7H8/c1-2-3-9-13(16)12(15-14(17)18)10-11-7-5-4-6-8-11;1-3-5-9-7-8-11-10(9)6-4-2;1-8(2,4-3-5-9)6-11-7-10;1-7-5-3-2-4-6-7/h2,4-8,12-13,15-16H,1,3,9-10H2,(H,17,18);9-10H,3-8H2,1-2H3;11H,3-4,6-7,10H2,1-2H3;2-6H,1H3.

What are the key properties of 5-(aminomethylphosphanyl)-4,4-dimethylpentanenitrile;2,3-dipropyloxolane;(3-hydroxy-1-phenylhept-6-en-2-yl)carbamic acid;toluene?

5-(aminomethylphosphanyl)-4,4-dimethylpentanenitrile;2,3-dipropyloxolane;(3-hydroxy-1-phenylhept-6-en-2-yl)carbamic acid;toluene has a molecular weight of 669.93 g/mol, XLogP of 9.09, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(aminomethylphosphanyl)-4,4-dimethylpentanenitrile;2,3-dipropyloxolane;(3-hydroxy-1-phenylhept-6-en-2-yl)carbamic acid;toluene is sourced from PubChem (CID 142012153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).