N-benzhydryl-N-dibutoxyphosphanylcyclopentanamine

C26H38NO2P — CID 123456250

IUPACN-benzhydryl-N-dibutoxyphosphanylcyclopentanamine
SMILESCCCCOP(OCCCC)N(C1CCCC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H38NO2P/c1-3-5-21-28-30(29-22-6-4-2)27(25-19-13-14-20-25)26(23-15-9-7-10-16-23)24-17-11-8-12-18-24/h7-12,15-18,25-26H,3-6,13-14,19-22H2,1-2H3
InChIKeyJEKQDVNVVDITTB-UHFFFAOYSA-N
MW427.57 g/mol
LogP7.88
Rot. Bonds13

About N-benzhydryl-N-dibutoxyphosphanylcyclopentanamine

N-benzhydryl-N-dibutoxyphosphanylcyclopentanamine (PubChem CID 123456250) has the molecular formula C26H38NO2P and a molecular weight of 427.57 g/mol. Its IUPAC name is N-benzhydryl-N-dibutoxyphosphanylcyclopentanamine.

Molecular Properties

Compound NameN-benzhydryl-N-dibutoxyphosphanylcyclopentanamine
PubChem CID123456250
Molecular FormulaC26H38NO2P
Molecular Weight427.57 g/mol
Exact Mass427.26
IUPAC NameN-benzhydryl-N-dibutoxyphosphanylcyclopentanamine
SMILESCCCCOP(OCCCC)N(C1CCCC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H38NO2P/c1-3-5-21-28-30(29-22-6-4-2)27(25-19-13-14-20-25)26(23-15-9-7-10-16-23)24-17-11-8-12-18-24/h7-12,15-18,25-26H,3-6,13-14,19-22H2,1-2H3
InChIKeyJEKQDVNVVDITTB-UHFFFAOYSA-N
XLogP7.88
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-N-dibutoxyphosphanylcyclopentanamine?
The IUPAC name of N-benzhydryl-N-dibutoxyphosphanylcyclopentanamine (CID 123456250) is N-benzhydryl-N-dibutoxyphosphanylcyclopentanamine.
What is the SMILES notation for N-benzhydryl-N-dibutoxyphosphanylcyclopentanamine?
The canonical SMILES for N-benzhydryl-N-dibutoxyphosphanylcyclopentanamine is CCCCOP(OCCCC)N(C1CCCC1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-N-dibutoxyphosphanylcyclopentanamine?
The InChIKey is JEKQDVNVVDITTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38NO2P/c1-3-5-21-28-30(29-22-6-4-2)27(25-19-13-14-20-25)26(23-15-9-7-10-16-23)24-17-11-8-12-18-24/h7-12,15-18,25-26H,3-6,13-14,19-22H2,1-2H3.
What are the key properties of N-benzhydryl-N-dibutoxyphosphanylcyclopentanamine?
N-benzhydryl-N-dibutoxyphosphanylcyclopentanamine has a molecular weight of 427.57 g/mol, XLogP of 7.88, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-N-dibutoxyphosphanylcyclopentanamine is sourced from PubChem (CID 123456250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).